(1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate

C29H29ClN4O3S — CID 68614470

IUPAC(1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
SMILESCn1cc(OC(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C29H29ClN4O3S/c1-33-17-24(22-10-2-3-11-23(22)33)37-29(36)31-16-21-9-4-5-14-34(21)28(35)25-26(19-7-6-8-20(30)15-19)38-27(32-25)18-12-13-18/h2-3,6-8,10-11,15,17-18,21H,4-5,9,12-14,16H2,1H3,(H,31,36)/t21-/m0/s1
InChIKeyRAPNQYGRNFTJSD-NRFANRHFSA-N
MW549.10 g/mol
LogP6.62
Rot. Bonds6

About (1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate

(1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate (PubChem CID 68614470) has the molecular formula C29H29ClN4O3S and a molecular weight of 549.10 g/mol. Its IUPAC name is (1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name(1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
PubChem CID68614470
Molecular FormulaC29H29ClN4O3S
Molecular Weight549.10 g/mol
Exact Mass548.16
IUPAC Name(1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
SMILESCn1cc(OC(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C29H29ClN4O3S/c1-33-17-24(22-10-2-3-11-23(22)33)37-29(36)31-16-21-9-4-5-14-34(21)28(35)25-26(19-7-6-8-20(30)15-19)38-27(32-25)18-12-13-18/h2-3,6-8,10-11,15,17-18,21H,4-5,9,12-14,16H2,1H3,(H,31,36)/t21-/m0/s1
InChIKeyRAPNQYGRNFTJSD-NRFANRHFSA-N
XLogP6.62
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.10
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 25120004
[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 68614089
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
(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-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 91342643
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
thieno[2,3-b]pyrazin-6-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
CID 68613044
N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1-methylindole-4-carboxamide
CID 25121059
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-[5-(2-fluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindole-3-carboxamide
CID 25252654

Frequently Asked Questions

What is the IUPAC name of (1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate?
The IUPAC name of (1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate (CID 68614470) is (1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for (1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate?
The canonical SMILES for (1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate is Cn1cc(OC(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2cccc(Cl)c2)c2ccccc21.
What is the InChIKey of (1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate?
The InChIKey is RAPNQYGRNFTJSD-NRFANRHFSA-N. The full InChI is InChI=1S/C29H29ClN4O3S/c1-33-17-24(22-10-2-3-11-23(22)33)37-29(36)31-16-21-9-4-5-14-34(21)28(35)25-26(19-7-6-8-20(30)15-19)38-27(32-25)18-12-13-18/h2-3,6-8,10-11,15,17-18,21H,4-5,9,12-14,16H2,1H3,(H,31,36)/t21-/m0/s1.
What are the key properties of (1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate?
(1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate has a molecular weight of 549.10 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 68614470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).