(3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide

C14H15N3O2S2 — CID 95986429

IUPAC(3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1cccc2sc(NC(=O)[C@H]3CSCCC(=O)N3)nc12
InChIInChI=1S/C14H15N3O2S2/c1-8-3-2-4-10-12(8)16-14(21-10)17-13(19)9-7-20-6-5-11(18)15-9/h2-4,9H,5-7H2,1H3,(H,15,18)(H,16,17,19)/t9-/m1/s1
InChIKeyHVIFJYLBKFUNLB-SECBINFHSA-N
MW321.43 g/mol
LogP2.16
Rot. Bonds2

About (3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide

(3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 95986429) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is (3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID95986429
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name(3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1cccc2sc(NC(=O)[C@H]3CSCCC(=O)N3)nc12
InChIInChI=1S/C14H15N3O2S2/c1-8-3-2-4-10-12(8)16-14(21-10)17-13(19)9-7-20-6-5-11(18)15-9/h2-4,9H,5-7H2,1H3,(H,15,18)(H,16,17,19)/t9-/m1/s1
InChIKeyHVIFJYLBKFUNLB-SECBINFHSA-N
XLogP2.16
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylphenyl)thiomorpholine-3-carboxamide
CID 82905655
(1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98221571
N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798034
2-cyclohexyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 43952212
N-[2-[(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 17400491
N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 110695610
ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 71798094
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 16938450
5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-3-carboxamide
CID 47293501
3-(aminomethyl)-3-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 166276014
(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
CID 110459733

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 95986429) is (3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide is Cc1cccc2sc(NC(=O)[C@H]3CSCCC(=O)N3)nc12.
What is the InChIKey of (3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is HVIFJYLBKFUNLB-SECBINFHSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-8-3-2-4-10-12(8)16-14(21-10)17-13(19)9-7-20-6-5-11(18)15-9/h2-4,9H,5-7H2,1H3,(H,15,18)(H,16,17,19)/t9-/m1/s1.
What are the key properties of (3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 95986429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).