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

C15H20N2O3S — CID 81313280

IUPAC2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNC(=O)N1CCCSCC1
InChIInChI=1S/C15H20N2O3S/c18-14(19)10-12-4-1-2-5-13(12)11-16-15(20)17-6-3-8-21-9-7-17/h1-2,4-5H,3,6-11H2,(H,16,20)(H,18,19)
InChIKeyDZYVFGFOVIVABR-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.96
Rot. Bonds4

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

2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid (PubChem CID 81313280) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid
PubChem CID81313280
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNC(=O)N1CCCSCC1
InChIInChI=1S/C15H20N2O3S/c18-14(19)10-12-4-1-2-5-13(12)11-16-15(20)17-6-3-8-21-9-7-17/h1-2,4-5H,3,6-11H2,(H,16,20)(H,18,19)
InChIKeyDZYVFGFOVIVABR-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide
CID 87007951
2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid
CID 81311304
N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide
CID 78886565
N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 108897154
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
N-benzylazonane-1-carboxamide
CID 130689649
N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide
CID 87036643
N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]thiomorpholine-4-carboxamide
CID 71938738
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329
N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]thiomorpholine-4-carboxamide
CID 75380368
(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid
CID 104898970
3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid
CID 63793523

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid (CID 81313280) is 2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNC(=O)N1CCCSCC1.
What is the InChIKey of 2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid?
The InChIKey is DZYVFGFOVIVABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(19)10-12-4-1-2-5-13(12)11-16-15(20)17-6-3-8-21-9-7-17/h1-2,4-5H,3,6-11H2,(H,16,20)(H,18,19).
What are the key properties of 2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid?
2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid has a molecular weight of 308.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81313280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).