N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C17H20N4O4S2 — CID 8916342

IUPACN-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C17H20N4O4S2/c1-10-4-2-3-5-12(10)18-16(23)20-15(22)9-26-17-19-13-7-6-11(21(24)25)8-14(13)27-17/h6-8,10,12H,2-5,9H2,1H3,(H2,18,20,22,23)/t10-,12-/m0/s1
InChIKeySDTQKVJYJWKOBS-JQWIXIFHSA-N
MW408.51 g/mol
LogP3.70
Rot. Bonds5

About N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 8916342) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID8916342
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC NameN-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C17H20N4O4S2/c1-10-4-2-3-5-12(10)18-16(23)20-15(22)9-26-17-19-13-7-6-11(21(24)25)8-14(13)27-17/h6-8,10,12H,2-5,9H2,1H3,(H2,18,20,22,23)/t10-,12-/m0/s1
InChIKeySDTQKVJYJWKOBS-JQWIXIFHSA-N
XLogP3.70
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854277
ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
CID 7854280
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2352673
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7854209
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2369811
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 98410308
N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9318254
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate
CID 7775213

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 8916342) is N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is SDTQKVJYJWKOBS-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-10-4-2-3-5-12(10)18-16(23)20-15(22)9-26-17-19-13-7-6-11(21(24)25)8-14(13)27-17/h6-8,10,12H,2-5,9H2,1H3,(H2,18,20,22,23)/t10-,12-/m0/s1.
What are the key properties of N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 408.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 8916342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).