[1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

C22H31ClN2O2S — CID 97105340

IUPAC[1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(N1CCCSC[C@H]1CN1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C22H31ClN2O2S/c23-19-6-4-18(5-7-19)22(8-1-2-9-22)21(26)25-10-3-15-28-17-20(25)16-24-11-13-27-14-12-24/h4-7,20H,1-3,8-17H2/t20-/m1/s1
InChIKeyNAQQCMYNXZANSR-HXUWFJFHSA-N
MW423.02 g/mol
LogP3.82
Rot. Bonds4

About [1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

[1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 97105340) has the molecular formula C22H31ClN2O2S and a molecular weight of 423.02 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID97105340
Molecular FormulaC22H31ClN2O2S
Molecular Weight423.02 g/mol
Exact Mass422.18
IUPAC Name[1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(N1CCCSC[C@H]1CN1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C22H31ClN2O2S/c23-19-6-4-18(5-7-19)22(8-1-2-9-22)21(26)25-10-3-15-28-17-20(25)16-24-11-13-27-14-12-24/h4-7,20H,1-3,8-17H2/t20-/m1/s1
InChIKeyNAQQCMYNXZANSR-HXUWFJFHSA-N
XLogP3.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.02
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone with MolForge

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Related Compounds

N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 97105402
2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569164
cyclobutyl-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105353
2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569144
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105395
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
CID 97041197
2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 97038535
3,3-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]butan-1-one
CID 90569146

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 97105340) is [1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(N1CCCSC[C@H]1CN1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is NAQQCMYNXZANSR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31ClN2O2S/c23-19-6-4-18(5-7-19)22(8-1-2-9-22)21(26)25-10-3-15-28-17-20(25)16-24-11-13-27-14-12-24/h4-7,20H,1-3,8-17H2/t20-/m1/s1.
What are the key properties of [1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
[1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 423.02 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 97105340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).