N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide

C21H19N3O4S — CID 1468257

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(C(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)s2)c1
InChIInChI=1S/C21H19N3O4S/c1-12-4-3-5-14(10-12)19(25)24-21-22-13(2)18(29-21)20(26)23-15-6-7-16-17(11-15)28-9-8-27-16/h3-7,10-11H,8-9H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyNIWKYZVEUVSUKR-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.04
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide (PubChem CID 1468257) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide
PubChem CID1468257
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(C(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)s2)c1
InChIInChI=1S/C21H19N3O4S/c1-12-4-3-5-14(10-12)19(25)24-21-22-13(2)18(29-21)20(26)23-15-6-7-16-17(11-15)28-9-8-27-16/h3-7,10-11H,8-9H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyNIWKYZVEUVSUKR-UHFFFAOYSA-N
XLogP4.04
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 1468246
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
4-methyl-2-[(3-methylbenzoyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 3870990
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 75396049
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 28934755
2-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 35534478
propan-2-yl 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 110441431
4-methyl-2-(methylamino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 110386385
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
4-methyl-2-(3-methylanilino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 53152765
4-methyl-N-(4-methylphenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897185
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906832

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide (CID 1468257) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide is Cc1cccc(C(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)s2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide?
The InChIKey is NIWKYZVEUVSUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12-4-3-5-14(10-12)19(25)24-21-22-13(2)18(29-21)20(26)23-15-6-7-16-17(11-15)28-9-8-27-16/h3-7,10-11H,8-9H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1468257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).