2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid

C14H19N3O3S — CID 64817511

IUPAC2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(Nc1nc2c(s1)CCCC2)NC1CCCC1C(=O)O
InChIInChI=1S/C14H19N3O3S/c18-12(19)8-4-3-6-9(8)15-13(20)17-14-16-10-5-1-2-7-11(10)21-14/h8-9H,1-7H2,(H,18,19)(H2,15,16,17,20)
InChIKeyRDMIULNEOWRHQQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.40
Rot. Bonds3

About 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid

2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid (PubChem CID 64817511) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
PubChem CID64817511
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(Nc1nc2c(s1)CCCC2)NC1CCCC1C(=O)O
InChIInChI=1S/C14H19N3O3S/c18-12(19)8-4-3-6-9(8)15-13(20)17-14-16-10-5-1-2-7-11(10)21-14/h8-9H,1-7H2,(H,18,19)(H2,15,16,17,20)
InChIKeyRDMIULNEOWRHQQ-UHFFFAOYSA-N
XLogP2.40
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319491
4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid
CID 66239767
cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 94226301
(2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102945089
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64817694
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095264
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 114996558
(2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
CID 104966049
1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824556
1-[cyclopropyl(phenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824571

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid (CID 64817511) is 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid is O=C(Nc1nc2c(s1)CCCC2)NC1CCCC1C(=O)O.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is RDMIULNEOWRHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-12(19)8-4-3-6-9(8)15-13(20)17-14-16-10-5-1-2-7-11(10)21-14/h8-9H,1-7H2,(H,18,19)(H2,15,16,17,20).
What are the key properties of 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid?
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 64817511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).