2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

C18H25ClN2O2S — CID 97038535

IUPAC2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCCSC[C@@H]1CN1CCCC1
InChIInChI=1S/C18H25ClN2O2S/c19-15-4-6-17(7-5-15)23-13-18(22)21-10-3-11-24-14-16(21)12-20-8-1-2-9-20/h4-7,16H,1-3,8-14H2/t16-/m0/s1
InChIKeyBBSKQZDJDRBUQO-INIZCTEOSA-N
MW368.93 g/mol
LogP3.15
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 97038535) has the molecular formula C18H25ClN2O2S and a molecular weight of 368.93 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID97038535
Molecular FormulaC18H25ClN2O2S
Molecular Weight368.93 g/mol
Exact Mass368.13
IUPAC Name2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCCSC[C@@H]1CN1CCCC1
InChIInChI=1S/C18H25ClN2O2S/c19-15-4-6-17(7-5-15)23-13-18(22)21-10-3-11-24-14-16(21)12-20-8-1-2-9-20/h4-7,16H,1-3,8-14H2/t16-/m0/s1
InChIKeyBBSKQZDJDRBUQO-INIZCTEOSA-N
XLogP3.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568848
2-(4-chlorophenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52985039
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 67916756
1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90568398
1-[1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]propan-2-one
CID 79540089
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568702
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 133123706
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
CID 90568542
N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (CID 97038535) is 2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCCSC[C@@H]1CN1CCCC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is BBSKQZDJDRBUQO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25ClN2O2S/c19-15-4-6-17(7-5-15)23-13-18(22)21-10-3-11-24-14-16(21)12-20-8-1-2-9-20/h4-7,16H,1-3,8-14H2/t16-/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 368.93 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 97038535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).