2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid

C13H22N2O3S — CID 64699497

IUPAC2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid
SMILESO=C(O)CC1(NC(=O)N2CCCSCC2)CCCC1
InChIInChI=1S/C13H22N2O3S/c16-11(17)10-13(4-1-2-5-13)14-12(18)15-6-3-8-19-9-7-15/h1-10H2,(H,14,18)(H,16,17)
InChIKeyIMPSINMQXRTJNB-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.92
Rot. Bonds3

About 2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid

2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid (PubChem CID 64699497) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid
PubChem CID64699497
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid
SMILESO=C(O)CC1(NC(=O)N2CCCSCC2)CCCC1
InChIInChI=1S/C13H22N2O3S/c16-11(17)10-13(4-1-2-5-13)14-12(18)15-6-3-8-19-9-7-15/h1-10H2,(H,14,18)(H,16,17)
InChIKeyIMPSINMQXRTJNB-UHFFFAOYSA-N
XLogP1.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid?
The IUPAC name of 2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid (CID 64699497) is 2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid is O=C(O)CC1(NC(=O)N2CCCSCC2)CCCC1.
What is the InChIKey of 2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid?
The InChIKey is IMPSINMQXRTJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c16-11(17)10-13(4-1-2-5-13)14-12(18)15-6-3-8-19-9-7-15/h1-10H2,(H,14,18)(H,16,17).
What are the key properties of 2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid?
2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid has a molecular weight of 286.40 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-thiazepane-4-carbonylamino)cyclopentyl]acetic acid is sourced from PubChem (CID 64699497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).