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

C30H30N4O2S — CID 91046051

IUPACN-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide
SMILESCc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2nccc3ccccc23)c1
InChIInChI=1S/C30H30N4O2S/c1-19-7-6-9-22(17-19)27-26(33-29(37-27)21-12-13-21)30(36)34-16-5-4-10-23(34)18-32-28(35)25-24-11-3-2-8-20(24)14-15-31-25/h2-3,6-9,11,14-15,17,21,23H,4-5,10,12-13,16,18H2,1H3,(H,32,35)/t23-/m0/s1
InChIKeyAKVPPGDKXLMKKP-QHCPKHFHSA-N
MW510.66 g/mol
LogP5.97
Rot. Bonds6

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

N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide (PubChem CID 91046051) has the molecular formula C30H30N4O2S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide
PubChem CID91046051
Molecular FormulaC30H30N4O2S
Molecular Weight510.66 g/mol
Exact Mass510.21
IUPAC NameN-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide
SMILESCc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2nccc3ccccc23)c1
InChIInChI=1S/C30H30N4O2S/c1-19-7-6-9-22(17-19)27-26(33-29(37-27)21-12-13-21)30(36)34-16-5-4-10-23(34)18-32-28(35)25-24-11-3-2-8-20(24)14-15-31-25/h2-3,6-9,11,14-15,17,21,23H,4-5,10,12-13,16,18H2,1H3,(H,32,35)/t23-/m0/s1
InChIKeyAKVPPGDKXLMKKP-QHCPKHFHSA-N
XLogP5.97
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]naphthalene-1-carboxamide
CID 140553059
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 91342643
3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 25120004
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 25121757
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 25121765
N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 25122848
(5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
CID 68613855
(1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
CID 68614470
N-[[(2S)-1-[2-cyclopropyl-5-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25121400
N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 25119658
N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25119659
2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 66867765

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide (CID 91046051) is N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide is Cc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2nccc3ccccc23)c1.
What is the InChIKey of N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide?
The InChIKey is AKVPPGDKXLMKKP-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30N4O2S/c1-19-7-6-9-22(17-19)27-26(33-29(37-27)21-12-13-21)30(36)34-16-5-4-10-23(34)18-32-28(35)25-24-11-3-2-8-20(24)14-15-31-25/h2-3,6-9,11,14-15,17,21,23H,4-5,10,12-13,16,18H2,1H3,(H,32,35)/t23-/m0/s1.
What are the key properties of N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide?
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 91046051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).