3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide

C16H19N3O3S — CID 4129775

IUPAC3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCC1CCCCC1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H19N3O3S/c20-15(9-6-11-4-2-1-3-5-11)18-16-17-13-8-7-12(19(21)22)10-14(13)23-16/h7-8,10-11H,1-6,9H2,(H,17,18,20)
InChIKeyAGZJHNKEAMKOFA-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.50
Rot. Bonds5

About 3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide

3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 4129775) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
PubChem CID4129775
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCC1CCCCC1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H19N3O3S/c20-15(9-6-11-4-2-1-3-5-11)18-16-17-13-8-7-12(19(21)22)10-14(13)23-16/h7-8,10-11H,1-6,9H2,(H,17,18,20)
InChIKeyAGZJHNKEAMKOFA-UHFFFAOYSA-N
XLogP4.50
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-bromo-1,3-benzothiazol-2-yl)-3-cyclohexylpropanamide
CID 5176965
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
3-cyclohexyl-N-(5-nitro-2-pyridinyl)propanamide
CID 3850137
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 41323629
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241810
3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 4058209
N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide
CID 56575055

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide (CID 4129775) is 3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide is O=C(CCC1CCCCC1)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is AGZJHNKEAMKOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-15(9-6-11-4-2-1-3-5-11)18-16-17-13-8-7-12(19(21)22)10-14(13)23-16/h7-8,10-11H,1-6,9H2,(H,17,18,20).
What are the key properties of 3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 333.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 4129775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).