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

C20H22N4O3S — CID 26050890

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
SMILESCOc1ccc(NC(=O)NCCC(=O)Nc2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C20H22N4O3S/c1-12-10-13(2)18-16(11-12)28-20(24-18)23-17(25)8-9-21-19(26)22-14-4-6-15(27-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H2,21,22,26)(H,23,24,25)
InChIKeyQXTKYOVOIKULCL-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.07
Rot. Bonds6

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

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide (PubChem CID 26050890) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
PubChem CID26050890
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
SMILESCOc1ccc(NC(=O)NCCC(=O)Nc2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C20H22N4O3S/c1-12-10-13(2)18-16(11-12)28-20(24-18)23-17(25)8-9-21-19(26)22-14-4-6-15(27-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H2,21,22,26)(H,23,24,25)
InChIKeyQXTKYOVOIKULCL-UHFFFAOYSA-N
XLogP4.07
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 35591150
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7540712
methyl N-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 47299822
2,2,2-trifluoroethyl N-[3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]carbamate
CID 60582436
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080315
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35521821
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 19228149
N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325883
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325125
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3470440
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 19214311
methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
CID 46325897

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide (CID 26050890) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide is COc1ccc(NC(=O)NCCC(=O)Nc2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide?
The InChIKey is QXTKYOVOIKULCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-10-13(2)18-16(11-12)28-20(24-18)23-17(25)8-9-21-19(26)22-14-4-6-15(27-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H2,21,22,26)(H,23,24,25).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide has a molecular weight of 398.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 26050890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).