2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide

C41H39Cl2F2N9O4S2 — CID 157344787

IUPAC2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NC2CCN(Cc3c[nH]c4ccccc34)CC2)cs1)c1ccc(F)c(Cl)c1.O=C(Nc1nc(C(=O)NC2CCNCC2)cs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H23ClFN5O2S.C16H16ClFN4O2S/c26-19-11-15(5-6-20(19)27)23(33)31-25-30-22(14-35-25)24(34)29-17-7-9-32(10-8-17)13-16-12-28-21-4-2-1-3-18(16)21;17-11-7-9(1-2-12(11)18)14(23)22-16-21-13(8-25-16)15(24)20-10-3-5-19-6-4-10/h1-6,11-12,14,17,28H,7-10,13H2,(H,29,34)(H,30,31,33);1-2,7-8,10,19H,3-6H2,(H,20,24)(H,21,22,23)
InChIKeyBGVBMCCHTIDGAX-UHFFFAOYSA-N
MW894.86 g/mol
LogP7.73
Rot. Bonds10

About 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide

2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 157344787) has the molecular formula C41H39Cl2F2N9O4S2 and a molecular weight of 894.86 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID157344787
Molecular FormulaC41H39Cl2F2N9O4S2
Molecular Weight894.86 g/mol
Exact Mass893.19
IUPAC Name2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NC2CCN(Cc3c[nH]c4ccccc34)CC2)cs1)c1ccc(F)c(Cl)c1.O=C(Nc1nc(C(=O)NC2CCNCC2)cs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H23ClFN5O2S.C16H16ClFN4O2S/c26-19-11-15(5-6-20(19)27)23(33)31-25-30-22(14-35-25)24(34)29-17-7-9-32(10-8-17)13-16-12-28-21-4-2-1-3-18(16)21;17-11-7-9(1-2-12(11)18)14(23)22-16-21-13(8-25-16)15(24)20-10-3-5-19-6-4-10/h1-6,11-12,14,17,28H,7-10,13H2,(H,29,34)(H,30,31,33);1-2,7-8,10,19H,3-6H2,(H,20,24)(H,21,22,23)
InChIKeyBGVBMCCHTIDGAX-UHFFFAOYSA-N
XLogP7.73
TPSA173.24 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.86
LogP ≤ 57.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

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2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide (CID 157344787) is 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide is O=C(Nc1nc(C(=O)NC2CCN(Cc3c[nH]c4ccccc34)CC2)cs1)c1ccc(F)c(Cl)c1.O=C(Nc1nc(C(=O)NC2CCNCC2)cs1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is BGVBMCCHTIDGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O2S.C16H16ClFN4O2S/c26-19-11-15(5-6-20(19)27)23(33)31-25-30-22(14-35-25)24(34)29-17-7-9-32(10-8-17)13-16-12-28-21-4-2-1-3-18(16)21;17-11-7-9(1-2-12(11)18)14(23)22-16-21-13(8-25-16)15(24)20-10-3-5-19-6-4-10/h1-6,11-12,14,17,28H,7-10,13H2,(H,29,34)(H,30,31,33);1-2,7-8,10,19H,3-6H2,(H,20,24)(H,21,22,23).
What are the key properties of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide?
2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 894.86 g/mol, XLogP of 7.73, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;2-[(3-chloro-4-fluorobenzoyl)amino]-N-piperidin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157344787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).