N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C23H23N3O5S2 — CID 55331704

IUPACN-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C23H23N3O5S2/c1-29-18-6-4-3-5-15(18)21(27)24-16(9-10-32-2)22(28)26-23-25-17(12-33-23)14-7-8-19-20(11-14)31-13-30-19/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyUFNMKXPDLJSSHX-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.04
Rot. Bonds9

About N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 55331704) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID55331704
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC NameN-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C23H23N3O5S2/c1-29-18-6-4-3-5-15(18)21(27)24-16(9-10-32-2)22(28)26-23-25-17(12-33-23)14-7-8-19-20(11-14)31-13-30-19/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyUFNMKXPDLJSSHX-UHFFFAOYSA-N
XLogP4.04
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 24568857
2-hydroxy-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 175350805
N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8881985
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,5-dimethoxybenzamide
CID 16848719
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 861896
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 39072128
N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 167834726
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55549260
2-methoxy-N-[1-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 42894090
N-[1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55480724

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 55331704) is N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is UFNMKXPDLJSSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-29-18-6-4-3-5-15(18)21(27)24-16(9-10-32-2)22(28)26-23-25-17(12-33-23)14-7-8-19-20(11-14)31-13-30-19/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 485.59 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 55331704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).