N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride

C33H37Cl2N5O2S — CID 88503010

IUPACN-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cccc(C(=NOCCCN2CCCCC2)c2ccccc2)c1)c1ccn2c1CSC2c1cccnc1
InChIInChI=1S/C33H35N5O2S.2ClH/c39-32(29-15-20-38-30(29)24-41-33(38)27-13-8-16-34-23-27)35-28-14-7-12-26(22-28)31(25-10-3-1-4-11-25)36-40-21-9-19-37-17-5-2-6-18-37;;/h1,3-4,7-8,10-16,20,22-23,33H,2,5-6,9,17-19,21,24H2,(H,35,39);2*1H
InChIKeyOKFUTFFXIFAEPP-UHFFFAOYSA-N
MW638.67 g/mol
LogP7.42
Rot. Bonds10

About N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride

N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride (PubChem CID 88503010) has the molecular formula C33H37Cl2N5O2S and a molecular weight of 638.67 g/mol. Its IUPAC name is N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride
PubChem CID88503010
Molecular FormulaC33H37Cl2N5O2S
Molecular Weight638.67 g/mol
Exact Mass637.20
IUPAC NameN-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cccc(C(=NOCCCN2CCCCC2)c2ccccc2)c1)c1ccn2c1CSC2c1cccnc1
InChIInChI=1S/C33H35N5O2S.2ClH/c39-32(29-15-20-38-30(29)24-41-33(38)27-13-8-16-34-23-27)35-28-14-7-12-26(22-28)31(25-10-3-1-4-11-25)36-40-21-9-19-37-17-5-2-6-18-37;;/h1,3-4,7-8,10-16,20,22-23,33H,2,5-6,9,17-19,21,24H2,(H,35,39);2*1H
InChIKeyOKFUTFFXIFAEPP-UHFFFAOYSA-N
XLogP7.42
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenone(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride (CID 88503010) is N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1cccc(C(=NOCCCN2CCCCC2)c2ccccc2)c1)c1ccn2c1CSC2c1cccnc1.
What is the InChIKey of N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride?
The InChIKey is OKFUTFFXIFAEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2S.2ClH/c39-32(29-15-20-38-30(29)24-41-33(38)27-13-8-16-34-23-27)35-28-14-7-12-26(22-28)31(25-10-3-1-4-11-25)36-40-21-9-19-37-17-5-2-6-18-37;;/h1,3-4,7-8,10-16,20,22-23,33H,2,5-6,9,17-19,21,24H2,(H,35,39);2*1H.
What are the key properties of N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride?
N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride has a molecular weight of 638.67 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[C-phenyl-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenyl]-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride is sourced from PubChem (CID 88503010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).