trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid

C21H24N4O3S — CID 146305587

IUPACtrans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid
SMILESCCN(CC)[C@]1(C(=O)O)CC[C@H](C(=O)Nc2nc(-c3ccccc3)c(C#N)s2)C1
InChIInChI=1S/C21H24N4O3S/c1-3-25(4-2)21(19(27)28)11-10-15(12-21)18(26)24-20-23-17(16(13-22)29-20)14-8-6-5-7-9-14/h5-9,15H,3-4,10-12H2,1-2H3,(H,27,28)(H,23,24,26)/t15-,21+/m0/s1
InChIKeyACANTSPFRMQFPD-YCRPNKLZSA-N
MW412.52 g/mol
LogP3.59
Rot. Bonds7

About trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid

trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid (PubChem CID 146305587) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid
PubChem CID146305587
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Nametrans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid
SMILESCCN(CC)[C@]1(C(=O)O)CC[C@H](C(=O)Nc2nc(-c3ccccc3)c(C#N)s2)C1
InChIInChI=1S/C21H24N4O3S/c1-3-25(4-2)21(19(27)28)11-10-15(12-21)18(26)24-20-23-17(16(13-22)29-20)14-8-6-5-7-9-14/h5-9,15H,3-4,10-12H2,1-2H3,(H,27,28)(H,23,24,26)/t15-,21+/m0/s1
InChIKeyACANTSPFRMQFPD-YCRPNKLZSA-N
XLogP3.59
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-cyano-4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 87301470
cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine
CID 146305588
cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 25260781
2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride
CID 162083470
trans-(1R,3R)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 25261417
cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 25261581
N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 39001874
3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 87302475
cis-(1S,3R)-3-[[5-cyano-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87301665
N-(4,5-diphenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 2427902
2-(cyclobutanecarbonylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226544
ethyl 2-(cyclohexanecarbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 3417747

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid (CID 146305587) is trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid is CCN(CC)[C@]1(C(=O)O)CC[C@H](C(=O)Nc2nc(-c3ccccc3)c(C#N)s2)C1.
What is the InChIKey of trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid?
The InChIKey is ACANTSPFRMQFPD-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-25(4-2)21(19(27)28)11-10-15(12-21)18(26)24-20-23-17(16(13-22)29-20)14-8-6-5-7-9-14/h5-9,15H,3-4,10-12H2,1-2H3,(H,27,28)(H,23,24,26)/t15-,21+/m0/s1.
What are the key properties of trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid?
trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid has a molecular weight of 412.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-(diethylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 146305587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).