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

C14H19N3O3S — CID 106319491

IUPACcis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(Nc1nc2c(s1)CCCC2)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C14H19N3O3S/c18-12(19)8-5-6-9(7-8)15-13(20)17-14-16-10-3-1-2-4-11(10)21-14/h8-9H,1-7H2,(H,18,19)(H2,15,16,17,20)/t8-,9+/m1/s1
InChIKeyCDHTWCZSAVKIAX-BDAKNGLRSA-N
MW309.39 g/mol
LogP2.40
Rot. Bonds3

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

cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid (PubChem CID 106319491) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
PubChem CID106319491
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Namecis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(Nc1nc2c(s1)CCCC2)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C14H19N3O3S/c18-12(19)8-5-6-9(7-8)15-13(20)17-14-16-10-3-1-2-4-11(10)21-14/h8-9H,1-7H2,(H,18,19)(H2,15,16,17,20)/t8-,9+/m1/s1
InChIKeyCDHTWCZSAVKIAX-BDAKNGLRSA-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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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid (CID 106319491) is cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid is O=C(Nc1nc2c(s1)CCCC2)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is CDHTWCZSAVKIAX-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-12(19)8-5-6-9(7-8)15-13(20)17-14-16-10-3-1-2-4-11(10)21-14/h8-9H,1-7H2,(H,18,19)(H2,15,16,17,20)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-(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 cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106319491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).