2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C22H24ClN3O2S — CID 5116709

IUPAC2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)C23CC4CC(CC(C4)C2)C3)sc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O2S/c1-12-18(19(27)25-17-4-2-16(23)3-5-17)29-21(24-12)26-20(28)22-9-13-6-14(10-22)8-15(7-13)11-22/h2-5,13-15H,6-11H2,1H3,(H,25,27)(H,24,26,28)
InChIKeySYQPWPCQBMYDOC-UHFFFAOYSA-N
MW429.97 g/mol
LogP5.51
Rot. Bonds4

About 2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 5116709) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is 2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID5116709
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC Name2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)C23CC4CC(CC(C4)C2)C3)sc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O2S/c1-12-18(19(27)25-17-4-2-16(23)3-5-17)29-21(24-12)26-20(28)22-9-13-6-14(10-22)8-15(7-13)11-22/h2-5,13-15H,6-11H2,1H3,(H,25,27)(H,24,26,28)
InChIKeySYQPWPCQBMYDOC-UHFFFAOYSA-N
XLogP5.51
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloroanilino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53338422
N-(4-chlorophenyl)-2-(cyclohexanecarbonylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 1468167
N-(4-chlorophenyl)-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897056
N-(4-chlorophenyl)-4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxamide
CID 1468155
2-amino-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793569
methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
CID 16897633
N-(3-bromophenyl)-2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897620
2-[(4-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 1468246
N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)adamantane-1-carboxamide
CID 3606577
2-[(4-chlorophenyl)carbamoylamino]-4-methyl-N-(2-methylsulfanylphenyl)-1,3-thiazole-5-carboxamide
CID 16897630
2-[(4-chlorophenyl)carbamoylamino]-4-methyl-N-naphthalen-1-yl-1,3-thiazole-5-carboxamide
CID 16897637
2-[(4-chlorophenyl)sulfonylamino]-4-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 16944691

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 5116709) is 2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)C23CC4CC(CC(C4)C2)C3)sc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is SYQPWPCQBMYDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-12-18(19(27)25-17-4-2-16(23)3-5-17)29-21(24-12)26-20(28)22-9-13-6-14(10-22)8-15(7-13)11-22/h2-5,13-15H,6-11H2,1H3,(H,25,27)(H,24,26,28).
What are the key properties of 2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 429.97 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 5116709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).