(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide

C17H24FN3O2S — CID 97105395

IUPAC(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1ccccc1F)N1CCCSC[C@@H]1CN1CCOCC1
InChIInChI=1S/C17H24FN3O2S/c18-15-4-1-2-5-16(15)19-17(22)21-6-3-11-24-13-14(21)12-20-7-9-23-10-8-20/h1-2,4-5,14H,3,6-13H2,(H,19,22)/t14-/m0/s1
InChIKeyNPHJAQARVBEAJQ-AWEZNQCLSA-N
MW353.46 g/mol
LogP2.50
Rot. Bonds3

About (3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide

(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 97105395) has the molecular formula C17H24FN3O2S and a molecular weight of 353.46 g/mol. Its IUPAC name is (3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID97105395
Molecular FormulaC17H24FN3O2S
Molecular Weight353.46 g/mol
Exact Mass353.16
IUPAC Name(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1ccccc1F)N1CCCSC[C@@H]1CN1CCOCC1
InChIInChI=1S/C17H24FN3O2S/c18-15-4-1-2-5-16(15)19-17(22)21-6-3-11-24-13-14(21)12-20-7-9-23-10-8-20/h1-2,4-5,14H,3,6-13H2,(H,19,22)/t14-/m0/s1
InChIKeyNPHJAQARVBEAJQ-AWEZNQCLSA-N
XLogP2.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide 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

(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312
N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568974
3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569330
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90569206
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
CID 90569198
3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 71801888
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
2-(morpholin-4-ylmethyl)-N-(2-propan-2-ylphenyl)piperidine-1-carboxamide
CID 56795491
[1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105340

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of (3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 97105395) is (3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide is O=C(Nc1ccccc1F)N1CCCSC[C@@H]1CN1CCOCC1.
What is the InChIKey of (3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is NPHJAQARVBEAJQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24FN3O2S/c18-15-4-1-2-5-16(15)19-17(22)21-6-3-11-24-13-14(21)12-20-7-9-23-10-8-20/h1-2,4-5,14H,3,6-13H2,(H,19,22)/t14-/m0/s1.
What are the key properties of (3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 353.46 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 97105395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).