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

C25H23ClFN5O2S — CID 11512294

IUPAC2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NC2CCN(Cc3c[nH]c4ccccc34)CC2)cs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H23ClFN5O2S/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/h1-6,11-12,14,17,28H,7-10,13H2,(H,29,34)(H,30,31,33)
InChIKeyFROXLSFIJOCCBS-UHFFFAOYSA-N
MW512.01 g/mol
LogP5.06
Rot. Bonds6

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-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 11512294) has the molecular formula C25H23ClFN5O2S and a molecular weight of 512.01 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.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID11512294
Molecular FormulaC25H23ClFN5O2S
Molecular Weight512.01 g/mol
Exact Mass511.12
IUPAC Name2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NC2CCN(Cc3c[nH]c4ccccc34)CC2)cs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H23ClFN5O2S/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/h1-6,11-12,14,17,28H,7-10,13H2,(H,29,34)(H,30,31,33)
InChIKeyFROXLSFIJOCCBS-UHFFFAOYSA-N
XLogP5.06
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 11512294) is 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)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?
The canonical SMILES for 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-indol-3-ylmethyl)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.
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?
The InChIKey is FROXLSFIJOCCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O2S/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/h1-6,11-12,14,17,28H,7-10,13H2,(H,29,34)(H,30,31,33).
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-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 11512294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).