4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide

C21H25N5OS — CID 118736883

IUPAC4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2nc(C)nc3c(C)cc(-c4cncs4)cc23)CC1
InChIInChI=1S/C21H25N5OS/c1-12-8-15(18-10-23-11-28-18)9-17-19(12)24-13(2)25-20(17)26-16-6-4-14(5-7-16)21(27)22-3/h8-11,14,16H,4-7H2,1-3H3,(H,22,27)(H,24,25,26)
InChIKeyXQJZHWDHSXMPFF-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.09
Rot. Bonds4

About 4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide

4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide (PubChem CID 118736883) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide
PubChem CID118736883
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2nc(C)nc3c(C)cc(-c4cncs4)cc23)CC1
InChIInChI=1S/C21H25N5OS/c1-12-8-15(18-10-23-11-28-18)9-17-19(12)24-13(2)25-20(17)26-16-6-4-14(5-7-16)21(27)22-3/h8-11,14,16H,4-7H2,1-3H3,(H,22,27)(H,24,25,26)
InChIKeyXQJZHWDHSXMPFF-UHFFFAOYSA-N
XLogP4.09
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide (CID 118736883) is 4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(Nc2nc(C)nc3c(C)cc(-c4cncs4)cc23)CC1.
What is the InChIKey of 4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide?
The InChIKey is XQJZHWDHSXMPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-12-8-15(18-10-23-11-28-18)9-17-19(12)24-13(2)25-20(17)26-16-6-4-14(5-7-16)21(27)22-3/h8-11,14,16H,4-7H2,1-3H3,(H,22,27)(H,24,25,26).
What are the key properties of 4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide?
4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,8-dimethyl-6-(1,3-thiazol-5-yl)quinazolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 118736883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).