N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide

C33H31FN4O2S — CID 25252654

IUPACN-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide
SMILESCc1ccc(-c2nc(C(=O)N3CCCC[C@H]3CNC(=O)c3cn(C)c4ccccc34)c(-c3ccccc3F)s2)cc1
InChIInChI=1S/C33H31FN4O2S/c1-21-14-16-22(17-15-21)32-36-29(30(41-32)25-11-3-5-12-27(25)34)33(40)38-18-8-7-9-23(38)19-35-31(39)26-20-37(2)28-13-6-4-10-24(26)28/h3-6,10-17,20,23H,7-9,18-19H2,1-2H3,(H,35,39)/t23-/m0/s1
InChIKeyZANKKOHGPMBIIA-QHCPKHFHSA-N
MW566.70 g/mol
LogP6.84
Rot. Bonds6

About N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide

N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide (PubChem CID 25252654) has the molecular formula C33H31FN4O2S and a molecular weight of 566.70 g/mol. Its IUPAC name is N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide
PubChem CID25252654
Molecular FormulaC33H31FN4O2S
Molecular Weight566.70 g/mol
Exact Mass566.22
IUPAC NameN-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide
SMILESCc1ccc(-c2nc(C(=O)N3CCCC[C@H]3CNC(=O)c3cn(C)c4ccccc34)c(-c3ccccc3F)s2)cc1
InChIInChI=1S/C33H31FN4O2S/c1-21-14-16-22(17-15-21)32-36-29(30(41-32)25-11-3-5-12-27(25)34)33(40)38-18-8-7-9-23(38)19-35-31(39)26-20-37(2)28-13-6-4-10-24(26)28/h3-6,10-17,20,23H,7-9,18-19H2,1-2H3,(H,35,39)/t23-/m0/s1
InChIKeyZANKKOHGPMBIIA-QHCPKHFHSA-N
XLogP6.84
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide?
The IUPAC name of N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide (CID 25252654) is N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide?
The canonical SMILES for N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide is Cc1ccc(-c2nc(C(=O)N3CCCC[C@H]3CNC(=O)c3cn(C)c4ccccc34)c(-c3ccccc3F)s2)cc1.
What is the InChIKey of N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide?
The InChIKey is ZANKKOHGPMBIIA-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H31FN4O2S/c1-21-14-16-22(17-15-21)32-36-29(30(41-32)25-11-3-5-12-27(25)34)33(40)38-18-8-7-9-23(38)19-35-31(39)26-20-37(2)28-13-6-4-10-24(26)28/h3-6,10-17,20,23H,7-9,18-19H2,1-2H3,(H,35,39)/t23-/m0/s1.
What are the key properties of N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide?
N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide is sourced from PubChem (CID 25252654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).