N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide

C28H44N4O3S2 — CID 18173297

IUPACN-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CN2CCC(CNC(=O)C(CSCC3CCCCC3)NC(=O)C3CSCN3)CC2)cc1
InChIInChI=1S/C28H44N4O3S2/c1-35-24-9-7-22(8-10-24)16-32-13-11-21(12-14-32)15-29-27(33)26(31-28(34)25-18-37-20-30-25)19-36-17-23-5-3-2-4-6-23/h7-10,21,23,25-26,30H,2-6,11-20H2,1H3,(H,29,33)(H,31,34)
InChIKeyCMPSDRFCIDTNNY-UHFFFAOYSA-N
MW548.82 g/mol
LogP3.48
Rot. Bonds12

About N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide

N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 18173297) has the molecular formula C28H44N4O3S2 and a molecular weight of 548.82 g/mol. Its IUPAC name is N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
PubChem CID18173297
Molecular FormulaC28H44N4O3S2
Molecular Weight548.82 g/mol
Exact Mass548.29
IUPAC NameN-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CN2CCC(CNC(=O)C(CSCC3CCCCC3)NC(=O)C3CSCN3)CC2)cc1
InChIInChI=1S/C28H44N4O3S2/c1-35-24-9-7-22(8-10-24)16-32-13-11-21(12-14-32)15-29-27(33)26(31-28(34)25-18-37-20-30-25)19-36-17-23-5-3-2-4-6-23/h7-10,21,23,25-26,30H,2-6,11-20H2,1H3,(H,29,33)(H,31,34)
InChIKeyCMPSDRFCIDTNNY-UHFFFAOYSA-N
XLogP3.48
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.82
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

(4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 59084308
(4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 87786926
(4R)-N-[(2R)-1-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 59084284
tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate
CID 18173426
(4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 70281441
(2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide
CID 58783517
tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate
CID 21076685
tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 54205240
(4R)-N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethoxy)-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 59084291
N-[4-(4-methoxyphenyl)butan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119288084
(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 21352132
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119865523

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide (CID 18173297) is N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide is COc1ccc(CN2CCC(CNC(=O)C(CSCC3CCCCC3)NC(=O)C3CSCN3)CC2)cc1.
What is the InChIKey of N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is CMPSDRFCIDTNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O3S2/c1-35-24-9-7-22(8-10-24)16-32-13-11-21(12-14-32)15-29-27(33)26(31-28(34)25-18-37-20-30-25)19-36-17-23-5-3-2-4-6-23/h7-10,21,23,25-26,30H,2-6,11-20H2,1H3,(H,29,33)(H,31,34).
What are the key properties of N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide?
N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 548.82 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 18173297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).