(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide

C15H22ClN3O2S — CID 124842975

IUPAC(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
SMILESC[C@H]1C(=O)NCCCN1C(=O)NCCCCc1ccc(Cl)s1
InChIInChI=1S/C15H22ClN3O2S/c1-11-14(20)17-9-4-10-19(11)15(21)18-8-3-2-5-12-6-7-13(16)22-12/h6-7,11H,2-5,8-10H2,1H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeyCYENUTFYNMGKRC-NSHDSACASA-N
MW343.88 g/mol
LogP2.64
Rot. Bonds5

About (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide

(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 124842975) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID124842975
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Name(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
SMILESC[C@H]1C(=O)NCCCN1C(=O)NCCCCc1ccc(Cl)s1
InChIInChI=1S/C15H22ClN3O2S/c1-11-14(20)17-9-4-10-19(11)15(21)18-8-3-2-5-12-6-7-13(16)22-12/h6-7,11H,2-5,8-10H2,1H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeyCYENUTFYNMGKRC-NSHDSACASA-N
XLogP2.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
CID 124623151
(3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122013698
1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea
CID 124843699
3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid
CID 122013691
(E)-N-[4-(5-chlorothiophen-2-yl)butyl]-N'-cyclopropylbut-2-enediamide
CID 146105735
(3S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
CID 99636601
4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122021973
(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 100642909
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperazin-1-ylacetamide
CID 106047885
N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 119052875
3-(5-chlorothiophen-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 78886193
1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 103996340

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide (CID 124842975) is (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide is C[C@H]1C(=O)NCCCN1C(=O)NCCCCc1ccc(Cl)s1.
What is the InChIKey of (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is CYENUTFYNMGKRC-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClN3O2S/c1-11-14(20)17-9-4-10-19(11)15(21)18-8-3-2-5-12-6-7-13(16)22-12/h6-7,11H,2-5,8-10H2,1H3,(H,17,20)(H,18,21)/t11-/m0/s1.
What are the key properties of (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide?
(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 343.88 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124842975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).