N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C110H136N12O14S — CID 163591414

IUPACN-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESC=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1cc2ccccc2[nH]1.C=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2o1.C=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2s1.CC1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21
InChIInChI=1S/C28H35N3O4.C28H35N3O3.C27H33N3O4.C27H33N3O3S/c1-19-23-7-2-3-8-24(23)30-26(19)27(32)31-25(28(33)34)18-21-9-11-22(12-10-21)35-17-5-4-6-20-13-15-29-16-14-20;1-20(32)26(31-28(33)27-19-23-7-2-3-8-25(23)30-27)18-22-9-11-24(12-10-22)34-17-5-4-6-21-13-15-29-16-14-21;2*1-19(31)24(29-26(32)27-30-23-7-2-3-8-25(23)34-27)18-21-9-11-22(12-10-21)33-17-5-4-6-20-13-15-28-16-14-20/h2-3,7-12,19-20,25,29H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2-3,7-12,19,21,26,29-30,32H,1,4-6,13-18H2,(H,31,33);2*2-3,7-12,20,24,28,31H,1,4-6,13-18H2,(H,29,32)
InChIKeyGPVBLWMNNLSMSD-UHFFFAOYSA-N
MW1882.43 g/mol
LogP19.41
Rot. Bonds44

About N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 163591414) has the molecular formula C110H136N12O14S and a molecular weight of 1882.43 g/mol. Its IUPAC name is N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound NameN-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID163591414
Molecular FormulaC110H136N12O14S
Molecular Weight1882.43 g/mol
Exact Mass1881.00
IUPAC NameN-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESC=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1cc2ccccc2[nH]1.C=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2o1.C=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2s1.CC1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21
InChIInChI=1S/C28H35N3O4.C28H35N3O3.C27H33N3O4.C27H33N3O3S/c1-19-23-7-2-3-8-24(23)30-26(19)27(32)31-25(28(33)34)18-21-9-11-22(12-10-21)35-17-5-4-6-20-13-15-29-16-14-20;1-20(32)26(31-28(33)27-19-23-7-2-3-8-25(23)30-27)18-22-9-11-24(12-10-22)34-17-5-4-6-21-13-15-29-16-14-21;2*1-19(31)24(29-26(32)27-30-23-7-2-3-8-25(23)34-27)18-21-9-11-22(12-10-21)33-17-5-4-6-20-13-15-28-16-14-20/h2-3,7-12,19-20,25,29H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2-3,7-12,19,21,26,29-30,32H,1,4-6,13-18H2,(H,31,33);2*2-3,7-12,20,24,28,31H,1,4-6,13-18H2,(H,29,32)
InChIKeyGPVBLWMNNLSMSD-UHFFFAOYSA-N
XLogP19.41
TPSA366.50 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001882.43
LogP ≤ 519.41
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 163591414) is N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is C=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1cc2ccccc2[nH]1.C=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2o1.C=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2s1.CC1C(C(=O)NC(Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.
What is the InChIKey of N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is GPVBLWMNNLSMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4.C28H35N3O3.C27H33N3O4.C27H33N3O3S/c1-19-23-7-2-3-8-24(23)30-26(19)27(32)31-25(28(33)34)18-21-9-11-22(12-10-21)35-17-5-4-6-20-13-15-29-16-14-20;1-20(32)26(31-28(33)27-19-23-7-2-3-8-25(23)30-27)18-22-9-11-24(12-10-22)34-17-5-4-6-21-13-15-29-16-14-21;2*1-19(31)24(29-26(32)27-30-23-7-2-3-8-25(23)34-27)18-21-9-11-22(12-10-21)33-17-5-4-6-20-13-15-28-16-14-20/h2-3,7-12,19-20,25,29H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2-3,7-12,19,21,26,29-30,32H,1,4-6,13-18H2,(H,31,33);2*2-3,7-12,20,24,28,31H,1,4-6,13-18H2,(H,29,32).
What are the key properties of N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 1882.43 g/mol, XLogP of 19.41, 44 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzothiazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1,3-benzoxazole-2-carboxamide;N-[3-hydroxy-1-[4-(4-piperidin-4-ylbutoxy)phenyl]but-3-en-2-yl]-1H-indole-2-carboxamide;2-[(3-methyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 163591414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).