3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

C14H21ClN2OS — CID 62727225

IUPAC3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(CCl)C(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C14H21ClN2OS/c1-12(10-15)14(18)17-6-3-5-16(7-8-17)11-13-4-2-9-19-13/h2,4,9,12H,3,5-8,10-11H2,1H3
InChIKeyFRDYRXXLHQZZCN-UHFFFAOYSA-N
MW300.85 g/mol
LogP2.66
Rot. Bonds4

About 3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 62727225) has the molecular formula C14H21ClN2OS and a molecular weight of 300.85 g/mol. Its IUPAC name is 3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID62727225
Molecular FormulaC14H21ClN2OS
Molecular Weight300.85 g/mol
Exact Mass300.11
IUPAC Name3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(CCl)C(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C14H21ClN2OS/c1-12(10-15)14(18)17-6-3-5-16(7-8-17)11-13-4-2-9-19-13/h2,4,9,12H,3,5-8,10-11H2,1H3
InChIKeyFRDYRXXLHQZZCN-UHFFFAOYSA-N
XLogP2.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834130
N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895
3-amino-2-methyl-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119834099
N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 38275398
2-amino-2-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 119834072
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60949286

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (CID 62727225) is 3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is CC(CCl)C(=O)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is FRDYRXXLHQZZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-12(10-15)14(18)17-6-3-5-16(7-8-17)11-13-4-2-9-19-13/h2,4,9,12H,3,5-8,10-11H2,1H3.
What are the key properties of 3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 300.85 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 62727225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).