(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

C15H21ClN2O2S2 — CID 97041203

IUPAC(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCCSC[C@@H]1CN1CCOCC1
InChIInChI=1S/C15H21ClN2O2S2/c16-14-3-2-13(22-14)15(19)18-4-1-9-21-11-12(18)10-17-5-7-20-8-6-17/h2-3,12H,1,4-11H2/t12-/m0/s1
InChIKeyMDSYYXMXTRFKGS-LBPRGKRZSA-N
MW360.93 g/mol
LogP2.68
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 97041203) has the molecular formula C15H21ClN2O2S2 and a molecular weight of 360.93 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID97041203
Molecular FormulaC15H21ClN2O2S2
Molecular Weight360.93 g/mol
Exact Mass360.07
IUPAC Name(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCCSC[C@@H]1CN1CCOCC1
InChIInChI=1S/C15H21ClN2O2S2/c16-14-3-2-13(22-14)15(19)18-4-1-9-21-11-12(18)10-17-5-7-20-8-6-17/h2-3,12H,1,4-11H2/t12-/m0/s1
InChIKeyMDSYYXMXTRFKGS-LBPRGKRZSA-N
XLogP2.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90569206
N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
[1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105340
3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one
CID 90569112
2-[4-(5-chlorothiophene-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444651
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
CID 90569198
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
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

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 97041203) is (5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(c1ccc(Cl)s1)N1CCCSC[C@@H]1CN1CCOCC1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is MDSYYXMXTRFKGS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21ClN2O2S2/c16-14-3-2-13(22-14)15(19)18-4-1-9-21-11-12(18)10-17-5-7-20-8-6-17/h2-3,12H,1,4-11H2/t12-/m0/s1.
What are the key properties of (5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 360.93 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 97041203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).