N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide

C18H24N4O2S — CID 16614965

IUPACN-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)Nc1nc2ccccc2s1
InChIInChI=1S/C18H24N4O2S/c23-16(22-18-21-14-9-4-5-10-15(14)25-18)11-6-12-19-17(24)20-13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,11-12H2,(H2,19,20,24)(H,21,22,23)
InChIKeyMMXQWFXZNDBAIH-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.65
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide

N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide (PubChem CID 16614965) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide
PubChem CID16614965
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)Nc1nc2ccccc2s1
InChIInChI=1S/C18H24N4O2S/c23-16(22-18-21-14-9-4-5-10-15(14)25-18)11-6-12-19-17(24)20-13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,11-12H2,(H2,19,20,24)(H,21,22,23)
InChIKeyMMXQWFXZNDBAIH-UHFFFAOYSA-N
XLogP3.65
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
4-(cyclohexylcarbamoylamino)-N-pyridin-2-ylbutanamide
CID 16614836
3-(cyclohexylcarbamoylamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 24627533
4-(cyclohexylcarbamoylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide
CID 18152915
4-(cyclohexylcarbamoylamino)-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 16622522
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702
4-(cyclohexylcarbamoylamino)-N-(6-methyl-2-pyridinyl)butanamide
CID 18146705
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
N-(1,3-benzothiazol-2-ylmethyl)-3-(cyclohexylcarbamoylamino)-N-methylpropanamide
CID 18146723
(3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42581983

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide (CID 16614965) is N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide is O=C(CCCNC(=O)NC1CCCCC1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide?
The InChIKey is MMXQWFXZNDBAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c23-16(22-18-21-14-9-4-5-10-15(14)25-18)11-6-12-19-17(24)20-13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,11-12H2,(H2,19,20,24)(H,21,22,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide?
N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide has a molecular weight of 360.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide is sourced from PubChem (CID 16614965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).