(5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C16H21N3O3S2 — CID 26317905

IUPAC(5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCSCCNC(=O)[C@H]1CC(=O)c2sc(NC(=O)C3CCC3)nc2C1
InChIInChI=1S/C16H21N3O3S2/c1-23-6-5-17-14(21)10-7-11-13(12(20)8-10)24-16(18-11)19-15(22)9-3-2-4-9/h9-10H,2-8H2,1H3,(H,17,21)(H,18,19,22)/t10-/m1/s1
InChIKeyNWNQHGYPAHACQO-SNVBAGLBSA-N
MW367.50 g/mol
LogP2.11
Rot. Bonds6

About (5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

(5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 26317905) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is (5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID26317905
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name(5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCSCCNC(=O)[C@H]1CC(=O)c2sc(NC(=O)C3CCC3)nc2C1
InChIInChI=1S/C16H21N3O3S2/c1-23-6-5-17-14(21)10-7-11-13(12(20)8-10)24-16(18-11)19-15(22)9-3-2-4-9/h9-10H,2-8H2,1H3,(H,17,21)(H,18,19,22)/t10-/m1/s1
InChIKeyNWNQHGYPAHACQO-SNVBAGLBSA-N
XLogP2.11
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45229362
N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
CID 26399084
N-cyclopentyl-7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 118757381
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 2055840
2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 118760152
2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45199691
2-(furan-2-carbonylamino)-7-oxo-N-(3-propan-2-yloxypropyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45169454
N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
CID 45237901
(5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125157477
N-[(5S)-5-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 40512923
(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125167765
(5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125177255

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of (5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 26317905) is (5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for (5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for (5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is CSCCNC(=O)[C@H]1CC(=O)c2sc(NC(=O)C3CCC3)nc2C1.
What is the InChIKey of (5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is NWNQHGYPAHACQO-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-23-6-5-17-14(21)10-7-11-13(12(20)8-10)24-16(18-11)19-15(22)9-3-2-4-9/h9-10H,2-8H2,1H3,(H,17,21)(H,18,19,22)/t10-/m1/s1.
What are the key properties of (5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
(5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 26317905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).