[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone

C15H18ClNOS — CID 52910524

IUPAC[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C([C@@H]1C[C@H]1c1cccc(Cl)c1)N1CCCSCC1
InChIInChI=1S/C15H18ClNOS/c16-12-4-1-3-11(9-12)13-10-14(13)15(18)17-5-2-7-19-8-6-17/h1,3-4,9,13-14H,2,5-8,10H2/t13-,14+/m0/s1
InChIKeyRVEZQDQEWOQHNM-UONOGXRCSA-N
MW295.83 g/mol
LogP3.41
Rot. Bonds2

About [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone

[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 52910524) has the molecular formula C15H18ClNOS and a molecular weight of 295.83 g/mol. Its IUPAC name is [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
PubChem CID52910524
Molecular FormulaC15H18ClNOS
Molecular Weight295.83 g/mol
Exact Mass295.08
IUPAC Name[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C([C@@H]1C[C@H]1c1cccc(Cl)c1)N1CCCSCC1
InChIInChI=1S/C15H18ClNOS/c16-12-4-1-3-11(9-12)13-10-14(13)15(18)17-5-2-7-19-8-6-17/h1,3-4,9,13-14H,2,5-8,10H2/t13-,14+/m0/s1
InChIKeyRVEZQDQEWOQHNM-UONOGXRCSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 95151146
[2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
CID 119415861
(4-aminopiperidin-1-yl)-[2-(3-chlorophenyl)cyclopropyl]methanone
CID 119374366
[(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 97315628
[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 98767571
[4-(aminomethyl)piperidin-1-yl]-[2-(3-chlorophenyl)cyclopropyl]methanone
CID 119423325
[2-(3-chlorophenyl)cyclopropyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119489930
[2-(3-chlorophenyl)cyclopropyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779940
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]methanone
CID 125146800
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 97077110
[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 146147630

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone (CID 52910524) is [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone is O=C([C@@H]1C[C@H]1c1cccc(Cl)c1)N1CCCSCC1.
What is the InChIKey of [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is RVEZQDQEWOQHNM-UONOGXRCSA-N. The full InChI is InChI=1S/C15H18ClNOS/c16-12-4-1-3-11(9-12)13-10-14(13)15(18)17-5-2-7-19-8-6-17/h1,3-4,9,13-14H,2,5-8,10H2/t13-,14+/m0/s1.
What are the key properties of [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone?
[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 295.83 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 52910524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).