N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide

C16H22N4O3S — CID 46325998

IUPACN-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2c(OC)cc(NC(=O)NC(C)CC)cc2s1
InChIInChI=1S/C16H22N4O3S/c1-5-9(3)17-15(22)18-10-7-11(23-4)14-12(8-10)24-16(20-14)19-13(21)6-2/h7-9H,5-6H2,1-4H3,(H2,17,18,22)(H,19,20,21)
InChIKeyQLZOBMLZUNATEX-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.57
Rot. Bonds6

About N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide

N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide (PubChem CID 46325998) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
PubChem CID46325998
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2c(OC)cc(NC(=O)NC(C)CC)cc2s1
InChIInChI=1S/C16H22N4O3S/c1-5-9(3)17-15(22)18-10-7-11(23-4)14-12(8-10)24-16(20-14)19-13(21)6-2/h7-9H,5-6H2,1-4H3,(H2,17,18,22)(H,19,20,21)
InChIKeyQLZOBMLZUNATEX-UHFFFAOYSA-N
XLogP3.57
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
CID 46325992
N-[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]cyclohexanecarboxamide
CID 46291026
N-[4-methoxy-6-[(4-propan-2-ylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325650
N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide
CID 46325654
ethyl 2-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]acetate
CID 46326034
ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate
CID 92869915
methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
CID 46325897
N-[4-methoxy-6-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46326028
N-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)-2-propan-2-yloxyacetamide
CID 115949180
N-[4-methoxy-6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46326019
N-[6-(benzylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326077
1-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
CID 43551282

Frequently Asked Questions

What is the IUPAC name of N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide (CID 46325998) is N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide is CCC(=O)Nc1nc2c(OC)cc(NC(=O)NC(C)CC)cc2s1.
What is the InChIKey of N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is QLZOBMLZUNATEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-5-9(3)17-15(22)18-10-7-11(23-4)14-12(8-10)24-16(20-14)19-13(21)6-2/h7-9H,5-6H2,1-4H3,(H2,17,18,22)(H,19,20,21).
What are the key properties of N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide?
N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 350.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 46325998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).