2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one

C13H23ClN2OS — CID 90568416

IUPAC2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C13H23ClN2OS/c1-11(14)13(17)16-7-4-8-18-10-12(16)9-15-5-2-3-6-15/h11-12H,2-10H2,1H3
InChIKeyYKVTWTXVPWJHDM-UHFFFAOYSA-N
MW290.86 g/mol
LogP2.04
Rot. Bonds3

About 2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one

2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (PubChem CID 90568416) has the molecular formula C13H23ClN2OS and a molecular weight of 290.86 g/mol. Its IUPAC name is 2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
PubChem CID90568416
Molecular FormulaC13H23ClN2OS
Molecular Weight290.86 g/mol
Exact Mass290.12
IUPAC Name2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C13H23ClN2OS/c1-11(14)13(17)16-7-4-8-18-10-12(16)9-15-5-2-3-6-15/h11-12H,2-10H2,1H3
InChIKeyYKVTWTXVPWJHDM-UHFFFAOYSA-N
XLogP2.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.86
LogP ≤ 52.04
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

2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569164
1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90568398
1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride
CID 142636132
2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569144
N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568985
4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568667
3,3-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]butan-1-one
CID 90569146
2-methyl-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 58333477
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
(4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568908
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
cyclobutyl-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105353

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (CID 90568416) is 2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is CC(Cl)C(=O)N1CCCSCC1CN1CCCC1.
What is the InChIKey of 2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The InChIKey is YKVTWTXVPWJHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2OS/c1-11(14)13(17)16-7-4-8-18-10-12(16)9-15-5-2-3-6-15/h11-12H,2-10H2,1H3.
What are the key properties of 2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one has a molecular weight of 290.86 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is sourced from PubChem (CID 90568416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).