4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide

C21H23N4O3PS — CID 91211307

IUPAC4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESCC(=O)NC1=CC=C(C(=O)Nc2sc(Nc3c(C)cccc3C)nc2C(=O)P)CC1
InChIInChI=1S/C21H23N4O3PS/c1-11-5-4-6-12(2)16(11)23-21-24-17(20(28)29)19(30-21)25-18(27)14-7-9-15(10-8-14)22-13(3)26/h4-7,9H,8,10,29H2,1-3H3,(H,22,26)(H,23,24)(H,25,27)
InChIKeySIWRIMIFIMHIAN-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.20
Rot. Bonds6

About 4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide

4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 91211307) has the molecular formula C21H23N4O3PS and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID91211307
Molecular FormulaC21H23N4O3PS
Molecular Weight442.48 g/mol
Exact Mass442.12
IUPAC Name4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESCC(=O)NC1=CC=C(C(=O)Nc2sc(Nc3c(C)cccc3C)nc2C(=O)P)CC1
InChIInChI=1S/C21H23N4O3PS/c1-11-5-4-6-12(2)16(11)23-21-24-17(20(28)29)19(30-21)25-18(27)14-7-9-15(10-8-14)22-13(3)26/h4-7,9H,8,10,29H2,1-3H3,(H,22,26)(H,23,24)(H,25,27)
InChIKeySIWRIMIFIMHIAN-UHFFFAOYSA-N
XLogP4.20
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-[(4-acetamidocyclohexa-1,3-diene-1-carbonyl)amino]-2-(2,3-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 89060905
2-(pyridin-3-ylamino)-5-[[4-(2-pyridin-4-ylethylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 89060895
2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424811
methyl 2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424812
5-[(4-acetamidobenzoyl)amino]-2-(4-chloroanilino)-1,3-thiazole-4-carboxamide
CID 46234659
N-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]acetamide
CID 79129777
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
2-(2,6-dimethylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 6624956
[4-amino-2-(2,6-dimethylanilino)-1,3-thiazol-5-yl]-(2-chlorophenyl)methanone
CID 46285676
4-methyl-2-(2-methyl-6-propan-2-ylanilino)-1,3-thiazole-5-carboxylate
CID 9154529
3-[[(2S)-2-(2,6-dimethylanilino)propanoyl]amino]cyclobutane-1-carboxylic acid
CID 126433711

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide (CID 91211307) is 4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide is CC(=O)NC1=CC=C(C(=O)Nc2sc(Nc3c(C)cccc3C)nc2C(=O)P)CC1.
What is the InChIKey of 4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is SIWRIMIFIMHIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N4O3PS/c1-11-5-4-6-12(2)16(11)23-21-24-17(20(28)29)19(30-21)25-18(27)14-7-9-15(10-8-14)22-13(3)26/h4-7,9H,8,10,29H2,1-3H3,(H,22,26)(H,23,24)(H,25,27).
What are the key properties of 4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide?
4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-(2,6-dimethylanilino)-4-phosphanylcarbonyl-1,3-thiazol-5-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 91211307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).