trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide

C25H35N3O3S2 — CID 10413250

IUPACtrans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
SMILESCCN(CC)CCCS(=O)(=O)c1ccc([C@@]2(C(=O)Nc3nccs3)C[C@H]2C2CCCC2)cc1
InChIInChI=1S/C25H35N3O3S2/c1-3-28(4-2)15-7-17-33(30,31)21-12-10-20(11-13-21)25(18-22(25)19-8-5-6-9-19)23(29)27-24-26-14-16-32-24/h10-14,16,19,22H,3-9,15,17-18H2,1-2H3,(H,26,27,29)/t22-,25-/m0/s1
InChIKeySPMKEWBBBDCAJO-DHLKQENFSA-N
MW489.71 g/mol
LogP4.74
Rot. Bonds11

About trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide

trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 10413250) has the molecular formula C25H35N3O3S2 and a molecular weight of 489.71 g/mol. Its IUPAC name is trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID10413250
Molecular FormulaC25H35N3O3S2
Molecular Weight489.71 g/mol
Exact Mass489.21
IUPAC Nametrans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
SMILESCCN(CC)CCCS(=O)(=O)c1ccc([C@@]2(C(=O)Nc3nccs3)C[C@H]2C2CCCC2)cc1
InChIInChI=1S/C25H35N3O3S2/c1-3-28(4-2)15-7-17-33(30,31)21-12-10-20(11-13-21)25(18-22(25)19-8-5-6-9-19)23(29)27-24-26-14-16-32-24/h10-14,16,19,22H,3-9,15,17-18H2,1-2H3,(H,26,27,29)/t22-,25-/m0/s1
InChIKeySPMKEWBBBDCAJO-DHLKQENFSA-N
XLogP4.74
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.71
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 101397997
2-cyclohexyl-1-[3-(2-pyridin-2-ylethylsulfamoyl)phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 76615052
2-(4-butylsulfonylphenyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide
CID 22315127
4-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295292
4-[cyclopentyl(methyl)sulfamoyl]-N-(1,3-thiazol-2-yl)benzamide
CID 7656045
N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]methyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167823833
1-[(1R,2S)-2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropyl]ethanone
CID 67953738
1-propylsulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 47387426
2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide
CID 148890674
(2S)-3-cyclohexyl-2-[4-(4-ethylsulfonylphenyl)-6-methyl-2-oxo-1H-pyridin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 87418449
(5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide
CID 97255258
1-(4-ethoxyphenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 18082310

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide (CID 10413250) is trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide is CCN(CC)CCCS(=O)(=O)c1ccc([C@@]2(C(=O)Nc3nccs3)C[C@H]2C2CCCC2)cc1.
What is the InChIKey of trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is SPMKEWBBBDCAJO-DHLKQENFSA-N. The full InChI is InChI=1S/C25H35N3O3S2/c1-3-28(4-2)15-7-17-33(30,31)21-12-10-20(11-13-21)25(18-22(25)19-8-5-6-9-19)23(29)27-24-26-14-16-32-24/h10-14,16,19,22H,3-9,15,17-18H2,1-2H3,(H,26,27,29)/t22-,25-/m0/s1.
What are the key properties of trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 489.71 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 10413250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).