4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide

C20H17N5O2S2 — CID 16897101

IUPAC4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)Nc2ccccc2)sc1C(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C20H17N5O2S2/c1-11-7-6-10-14-15(11)23-20(28-14)24-17(26)16-12(2)21-19(29-16)25-18(27)22-13-8-4-3-5-9-13/h3-10H,1-2H3,(H,23,24,26)(H2,21,22,25,27)
InChIKeyPNVLMAXFGFDXLR-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.27
Rot. Bonds4

About 4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide

4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide (PubChem CID 16897101) has the molecular formula C20H17N5O2S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
PubChem CID16897101
Molecular FormulaC20H17N5O2S2
Molecular Weight423.52 g/mol
Exact Mass423.08
IUPAC Name4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)Nc2ccccc2)sc1C(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C20H17N5O2S2/c1-11-7-6-10-14-15(11)23-20(28-14)24-17(26)16-12(2)21-19(29-16)25-18(27)22-13-8-4-3-5-9-13/h3-10H,1-2H3,(H,23,24,26)(H2,21,22,25,27)
InChIKeyPNVLMAXFGFDXLR-UHFFFAOYSA-N
XLogP5.27
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897056
N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897789
N-(3-methoxyphenyl)-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897062
4-methyl-N-(2-methylphenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897183
2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 16945173
2-[(4-fluorophenyl)carbamoylamino]-4-methyl-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 16897753
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 16897465
4-methyl-2-(phenylcarbamoylamino)-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
CID 16897031
4-methyl-N-(4-methylphenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897185
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
4-methyl-2-[[4-(methylamino)benzoyl]amino]-N-phenyl-1,3-thiazole-5-carboxamide
CID 144822340

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide (CID 16897101) is 4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)Nc1nc2c(C)cccc2s1.
What is the InChIKey of 4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is PNVLMAXFGFDXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S2/c1-11-7-6-10-14-15(11)23-20(28-14)24-17(26)16-12(2)21-19(29-16)25-18(27)22-13-8-4-3-5-9-13/h3-10H,1-2H3,(H,23,24,26)(H2,21,22,25,27).
What are the key properties of 4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide?
4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16897101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).