(3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide

C17H21N3O4S — CID 100816422

IUPAC(3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@H](C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)N1
InChIInChI=1S/C17H21N3O4S/c21-15-5-10-25-11-14(19-15)16(22)18-13-3-1-12(2-4-13)17(23)20-6-8-24-9-7-20/h1-4,14H,5-11H2,(H,18,22)(H,19,21)/t14-/m1/s1
InChIKeyVMYOGTBJFZCSLT-CQSZACIVSA-N
MW363.44 g/mol
LogP0.72
Rot. Bonds3

About (3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide

(3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 100816422) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is (3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID100816422
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name(3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@H](C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)N1
InChIInChI=1S/C17H21N3O4S/c21-15-5-10-25-11-14(19-15)16(22)18-13-3-1-12(2-4-13)17(23)20-6-8-24-9-7-20/h1-4,14H,5-11H2,(H,18,22)(H,19,21)/t14-/m1/s1
InChIKeyVMYOGTBJFZCSLT-CQSZACIVSA-N
XLogP0.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986391
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
5-cyclopropyl-N-[4-(morpholine-4-carbonyl)phenyl]pyrazolidine-3-carboxamide
CID 74583245
N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798048
trans-(1S,2S)-2-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1080146
2,2-dichloro-N-[4-(morpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 78892227
N-[4-(morpholine-4-carbonyl)phenyl]adamantane-1-carboxamide
CID 3152021
5-oxo-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 110665423
N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695567
N-[4-(morpholine-4-carbonyl)phenyl]morpholine-2-carboxamide;hydrochloride
CID 119712395
(1S,6S)-6-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6970208
(2S,5R)-5-(aminomethyl)-N-[4-(morpholine-4-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786426

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide (CID 100816422) is (3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@H](C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)N1.
What is the InChIKey of (3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is VMYOGTBJFZCSLT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O4S/c21-15-5-10-25-11-14(19-15)16(22)18-13-3-1-12(2-4-13)17(23)20-6-8-24-9-7-20/h1-4,14H,5-11H2,(H,18,22)(H,19,21)/t14-/m1/s1.
What are the key properties of (3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide?
(3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 100816422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).