3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid

C15H20N2O3S — CID 63793523

IUPAC3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)N2CCCSCC2)c1
InChIInChI=1S/C15H20N2O3S/c18-14(19)13-4-1-3-12(11-13)5-6-16-15(20)17-7-2-9-21-10-8-17/h1,3-4,11H,2,5-10H2,(H,16,20)(H,18,19)
InChIKeyOGRFJDKNUVATKV-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.08
Rot. Bonds4

About 3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid

3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid (PubChem CID 63793523) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid
PubChem CID63793523
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)N2CCCSCC2)c1
InChIInChI=1S/C15H20N2O3S/c18-14(19)13-4-1-3-12(11-13)5-6-16-15(20)17-7-2-9-21-10-8-17/h1,3-4,11H,2,5-10H2,(H,16,20)(H,18,19)
InChIKeyOGRFJDKNUVATKV-UHFFFAOYSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic 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

3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 63795102
3-[2-[(4-aminopiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 63793349
3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
CID 63795982
3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
CID 63795104
3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid
CID 64686662
N-[3-(2-phenylethoxy)propyl]thiomorpholine-4-carboxamide
CID 52711041
N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
CID 63794580
2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid
CID 81313280

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid (CID 63793523) is 3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid is O=C(O)c1cccc(CCNC(=O)N2CCCSCC2)c1.
What is the InChIKey of 3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid?
The InChIKey is OGRFJDKNUVATKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(19)13-4-1-3-12(11-13)5-6-16-15(20)17-7-2-9-21-10-8-17/h1,3-4,11H,2,5-10H2,(H,16,20)(H,18,19).
What are the key properties of 3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid?
3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid is sourced from PubChem (CID 63793523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).