N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide

C18H17ClN4O2S — CID 46325867

IUPACN-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2c(C)cc(NC(=O)Nc3cccc(Cl)c3)cc2s1
InChIInChI=1S/C18H17ClN4O2S/c1-3-15(24)22-18-23-16-10(2)7-13(9-14(16)26-18)21-17(25)20-12-6-4-5-11(19)8-12/h4-9H,3H2,1-2H3,(H2,20,21,25)(H,22,23,24)
InChIKeyPHGMHFBLNNRNQL-UHFFFAOYSA-N
MW388.88 g/mol
LogP5.25
Rot. Bonds4

About N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide

N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide (PubChem CID 46325867) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
PubChem CID46325867
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC NameN-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2c(C)cc(NC(=O)Nc3cccc(Cl)c3)cc2s1
InChIInChI=1S/C18H17ClN4O2S/c1-3-15(24)22-18-23-16-10(2)7-13(9-14(16)26-18)21-17(25)20-12-6-4-5-11(19)8-12/h4-9H,3H2,1-2H3,(H2,20,21,25)(H,22,23,24)
InChIKeyPHGMHFBLNNRNQL-UHFFFAOYSA-N
XLogP5.25
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.88
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea
CID 46382575
N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325883
methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
CID 46325897
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325926
N-[6-[(4-ethylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325555
N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325536
1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081073
N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325771
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080315
N-[6-[(4-acetylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325564
1-(3-chlorophenyl)-3-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]urea
CID 1185920

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide (CID 46325867) is N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide is CCC(=O)Nc1nc2c(C)cc(NC(=O)Nc3cccc(Cl)c3)cc2s1.
What is the InChIKey of N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is PHGMHFBLNNRNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-3-15(24)22-18-23-16-10(2)7-13(9-14(16)26-18)21-17(25)20-12-6-4-5-11(19)8-12/h4-9H,3H2,1-2H3,(H2,20,21,25)(H,22,23,24).
What are the key properties of N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide?
N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 388.88 g/mol, XLogP of 5.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 46325867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).