2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

C24H29ClN2O5S2 — CID 87977048

IUPAC2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESO=C(C[C@]1(c2ccc(-c3ccc(Cl)cc3)s2)CCN(C(=O)CC2CCCC2)CCS1(=O)=O)NO
InChIInChI=1S/C24H29ClN2O5S2/c25-19-7-5-18(6-8-19)20-9-10-21(33-20)24(16-22(28)26-30)11-12-27(13-14-34(24,31)32)23(29)15-17-3-1-2-4-17/h5-10,17,30H,1-4,11-16H2,(H,26,28)/t24-/m0/s1
InChIKeyKSMSQZRDVNDCIA-DEOSSOPVSA-N
MW525.09 g/mol
LogP4.39
Rot. Bonds6

About 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (PubChem CID 87977048) has the molecular formula C24H29ClN2O5S2 and a molecular weight of 525.09 g/mol. Its IUPAC name is 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
PubChem CID87977048
Molecular FormulaC24H29ClN2O5S2
Molecular Weight525.09 g/mol
Exact Mass524.12
IUPAC Name2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESO=C(C[C@]1(c2ccc(-c3ccc(Cl)cc3)s2)CCN(C(=O)CC2CCCC2)CCS1(=O)=O)NO
InChIInChI=1S/C24H29ClN2O5S2/c25-19-7-5-18(6-8-19)20-9-10-21(33-20)24(16-22(28)26-30)11-12-27(13-14-34(24,31)32)23(29)15-17-3-1-2-4-17/h5-10,17,30H,1-4,11-16H2,(H,26,28)/t24-/m0/s1
InChIKeyKSMSQZRDVNDCIA-DEOSSOPVSA-N
XLogP4.39
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.09
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
CID 87977816
N-hydroxy-2-[7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
CID 139965495
2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 23402027
N-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide
CID 22277142
2-[7-[5-(3-aminophenyl)thiophen-2-yl]-4-benzoyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276469
2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
CID 22277148
2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid
CID 22276499
2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276686
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276855
2-cyclopentyl-1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]ethanone
CID 55567234
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-cyclopentylethanone
CID 111112309

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (CID 87977048) is 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is O=C(C[C@]1(c2ccc(-c3ccc(Cl)cc3)s2)CCN(C(=O)CC2CCCC2)CCS1(=O)=O)NO.
What is the InChIKey of 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The InChIKey is KSMSQZRDVNDCIA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29ClN2O5S2/c25-19-7-5-18(6-8-19)20-9-10-21(33-20)24(16-22(28)26-30)11-12-27(13-14-34(24,31)32)23(29)15-17-3-1-2-4-17/h5-10,17,30H,1-4,11-16H2,(H,26,28)/t24-/m0/s1.
What are the key properties of 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide has a molecular weight of 525.09 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is sourced from PubChem (CID 87977048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).