5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide

C21H23N5O3S — CID 89060905

IUPAC5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide
SMILESCC(=O)NC1=CC=C(C(=O)Nc2sc(Nc3cccc(C)c3C)nc2C(N)=O)CC1
InChIInChI=1S/C21H23N5O3S/c1-11-5-4-6-16(12(11)2)24-21-25-17(18(22)28)20(30-21)26-19(29)14-7-9-15(10-8-14)23-13(3)27/h4-7,9H,8,10H2,1-3H3,(H2,22,28)(H,23,27)(H,24,25)(H,26,29)
InChIKeyZUCUBWFSZBDNPO-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.28
Rot. Bonds6

About 5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide

5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide (PubChem CID 89060905) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide
PubChem CID89060905
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide
SMILESCC(=O)NC1=CC=C(C(=O)Nc2sc(Nc3cccc(C)c3C)nc2C(N)=O)CC1
InChIInChI=1S/C21H23N5O3S/c1-11-5-4-6-16(12(11)2)24-21-25-17(18(22)28)20(30-21)26-19(29)14-7-9-15(10-8-14)23-13(3)27/h4-7,9H,8,10H2,1-3H3,(H2,22,28)(H,23,27)(H,24,25)(H,26,29)
InChIKeyZUCUBWFSZBDNPO-UHFFFAOYSA-N
XLogP3.28
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide
CID 91211307
2-(pyridin-3-ylamino)-5-[[4-(2-pyridin-4-ylethylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 89060895
5-[(4-acetamidobenzoyl)amino]-2-(4-chloroanilino)-1,3-thiazole-4-carboxamide
CID 46234659
5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide
CID 118061676
2-anilino-5-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 17250847
2-[(6-acetylnaphthalen-2-yl)amino]-5-(thiophene-3-carbonylamino)-1,3-thiazole-4-carboxamide
CID 118067696
5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
CID 118062264
5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
CID 50802438
2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306588
2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 46896538
5-[[4-[(5-methyltetrazol-1-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
CID 118067709
N-(4-acetylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42963425

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide (CID 89060905) is 5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide is CC(=O)NC1=CC=C(C(=O)Nc2sc(Nc3cccc(C)c3C)nc2C(N)=O)CC1.
What is the InChIKey of 5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide?
The InChIKey is ZUCUBWFSZBDNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-11-5-4-6-16(12(11)2)24-21-25-17(18(22)28)20(30-21)26-19(29)14-7-9-15(10-8-14)23-13(3)27/h4-7,9H,8,10H2,1-3H3,(H2,22,28)(H,23,27)(H,24,25)(H,26,29).
What are the key properties of 5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide?
5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89060905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).