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

C28H28N4O3S — CID 91342643

IUPACN-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
SMILESCc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2noc3ccccc23)c1
InChIInChI=1S/C28H28N4O3S/c1-17-7-6-8-19(15-17)25-24(30-27(36-25)18-12-13-18)28(34)32-14-5-4-9-20(32)16-29-26(33)23-21-10-2-3-11-22(21)35-31-23/h2-3,6-8,10-11,15,18,20H,4-5,9,12-14,16H2,1H3,(H,29,33)/t20-/m0/s1
InChIKeyIJRYHPWMQCMFRQ-FQEVSTJZSA-N
MW500.62 g/mol
LogP5.56
Rot. Bonds6

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

N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide (PubChem CID 91342643) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
PubChem CID91342643
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC NameN-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
SMILESCc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2noc3ccccc23)c1
InChIInChI=1S/C28H28N4O3S/c1-17-7-6-8-19(15-17)25-24(30-27(36-25)18-12-13-18)28(34)32-14-5-4-9-20(32)16-29-26(33)23-21-10-2-3-11-22(21)35-31-23/h2-3,6-8,10-11,15,18,20H,4-5,9,12-14,16H2,1H3,(H,29,33)/t20-/m0/s1
InChIKeyIJRYHPWMQCMFRQ-FQEVSTJZSA-N
XLogP5.56
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]isoquinoline-1-carboxamide
CID 91046051
N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 25119658
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
(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
N-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 87261167
(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-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 25122848
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
2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
CID 68612600

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]-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide (CID 91342643) is N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide is Cc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2noc3ccccc23)c1.
What is the InChIKey of N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?
The InChIKey is IJRYHPWMQCMFRQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-17-7-6-8-19(15-17)25-24(30-27(36-25)18-12-13-18)28(34)32-14-5-4-9-20(32)16-29-26(33)23-21-10-2-3-11-22(21)35-31-23/h2-3,6-8,10-11,15,18,20H,4-5,9,12-14,16H2,1H3,(H,29,33)/t20-/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]-1,2-benzoxazole-3-carboxamide?
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 91342643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).