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

C15H16N4O4S2 — CID 7854277

IUPACN-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NC(=O)NC1CCCC1
InChIInChI=1S/C15H16N4O4S2/c20-13(18-14(21)16-9-3-1-2-4-9)8-24-15-17-11-6-5-10(19(22)23)7-12(11)25-15/h5-7,9H,1-4,8H2,(H2,16,18,20,21)
InChIKeyLEWRBZGRLZVHDS-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.07
Rot. Bonds5

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

N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 7854277) has the molecular formula C15H16N4O4S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID7854277
Molecular FormulaC15H16N4O4S2
Molecular Weight380.45 g/mol
Exact Mass380.06
IUPAC NameN-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NC(=O)NC1CCCC1
InChIInChI=1S/C15H16N4O4S2/c20-13(18-14(21)16-9-3-1-2-4-9)8-24-15-17-11-6-5-10(19(22)23)7-12(11)25-15/h5-7,9H,1-4,8H2,(H2,16,18,20,21)
InChIKeyLEWRBZGRLZVHDS-UHFFFAOYSA-N
XLogP3.07
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.07
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-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916342
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 5111057
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 883492
ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
CID 7854280
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7854209
N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3434453
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
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433577
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 7854277) is N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NC(=O)NC1CCCC1.
What is the InChIKey of N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is LEWRBZGRLZVHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S2/c20-13(18-14(21)16-9-3-1-2-4-9)8-24-15-17-11-6-5-10(19(22)23)7-12(11)25-15/h5-7,9H,1-4,8H2,(H2,16,18,20,21).
What are the key properties of N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 380.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7854277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).