N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide

C18H23N3O3S — CID 26399084

IUPACN-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
SMILESO=C1C[C@@H](C(=O)N2CCCCC2)Cc2nc(NC(=O)C3CCC3)sc21
InChIInChI=1S/C18H23N3O3S/c22-14-10-12(17(24)21-7-2-1-3-8-21)9-13-15(14)25-18(19-13)20-16(23)11-5-4-6-11/h11-12H,1-10H2,(H,19,20,23)/t12-/m0/s1
InChIKeyLLUGLWWWGRCBLZ-LBPRGKRZSA-N
MW361.47 g/mol
LogP2.64
Rot. Bonds3

About N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide

N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide (PubChem CID 26399084) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
PubChem CID26399084
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
SMILESO=C1C[C@@H](C(=O)N2CCCCC2)Cc2nc(NC(=O)C3CCC3)sc21
InChIInChI=1S/C18H23N3O3S/c22-14-10-12(17(24)21-7-2-1-3-8-21)9-13-15(14)25-18(19-13)20-16(23)11-5-4-6-11/h11-12H,1-10H2,(H,19,20,23)/t12-/m0/s1
InChIKeyLLUGLWWWGRCBLZ-LBPRGKRZSA-N
XLogP2.64
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45229362
(5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 26317905
N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide
CID 125156900
ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate
CID 45175359
N-[5-(cyclohexanecarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531084
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
1-(cyclopropanecarbonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 26067271
N-cyclopentyl-7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 118757381
(5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125157477
tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate
CID 97428935

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide (CID 26399084) is N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide is O=C1C[C@@H](C(=O)N2CCCCC2)Cc2nc(NC(=O)C3CCC3)sc21.
What is the InChIKey of N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide?
The InChIKey is LLUGLWWWGRCBLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O3S/c22-14-10-12(17(24)21-7-2-1-3-8-21)9-13-15(14)25-18(19-13)20-16(23)11-5-4-6-11/h11-12H,1-10H2,(H,19,20,23)/t12-/m0/s1.
What are the key properties of N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide?
N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 26399084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).