4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide

C13H18ClN3O2S — CID 51084818

IUPAC4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NCc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18ClN3O2S/c1-10(18)16-5-2-6-17(8-7-16)13(19)15-9-11-3-4-12(14)20-11/h3-4H,2,5-9H2,1H3,(H,15,19)
InChIKeyBGTMJJCGJJAZMQ-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.17
Rot. Bonds2

About 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide

4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 51084818) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID51084818
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NCc2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18ClN3O2S/c1-10(18)16-5-2-6-17(8-7-16)13(19)15-9-11-3-4-12(14)20-11/h3-4H,2,5-9H2,1H3,(H,15,19)
InChIKeyBGTMJJCGJJAZMQ-UHFFFAOYSA-N
XLogP2.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 75813166
4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813837
N-[(5-bromothiophen-2-yl)methyl]azetidine-1-carboxamide
CID 138041285
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124606796
N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813839
(4aR,8aR)-N-[(5-chlorothiophen-2-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 124611075
N-[(5-chlorothiophen-2-yl)methyl]-2-hydroxypropanamide
CID 115140641
N-[(3-chlorophenyl)methyl]-4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 25468861
4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 86912545
4-[2-(5-chlorothiophen-2-yl)acetyl]-N-cyclopentyl-1,4-diazepane-1-carboxamide
CID 110813840
4-acetyl-N'-[2-(5-chlorothiophen-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962873
4-(4-carbamoyltriazol-1-yl)-N-[(5-chlorothiophen-2-yl)methyl]piperidine-1-carboxamide
CID 126826858

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide (CID 51084818) is 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)NCc2ccc(Cl)s2)CC1.
What is the InChIKey of 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is BGTMJJCGJJAZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-10(18)16-5-2-6-17(8-7-16)13(19)15-9-11-3-4-12(14)20-11/h3-4H,2,5-9H2,1H3,(H,15,19).
What are the key properties of 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide?
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 315.83 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 51084818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).