N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C23H22N6O2S — CID 66768120

IUPACN-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)s1
InChIInChI=1S/C23H22N6O2S/c1-12(28-22-18-9-5-8-17(21(24)30)19(18)25-11-26-22)15-6-4-7-16(10-15)29-23(31)20-13(2)27-14(3)32-20/h4-12H,1-3H3,(H2,24,30)(H,29,31)(H,25,26,28)/t12-/m1/s1
InChIKeyJWYNPNNKXPDNQR-GFCCVEGCSA-N
MW446.54 g/mol
LogP4.23
Rot. Bonds6

About N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 66768120) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID66768120
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC NameN-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)s1
InChIInChI=1S/C23H22N6O2S/c1-12(28-22-18-9-5-8-17(21(24)30)19(18)25-11-26-22)15-6-4-7-16(10-15)29-23(31)20-13(2)27-14(3)32-20/h4-12H,1-3H3,(H2,24,30)(H,29,31)(H,25,26,28)/t12-/m1/s1
InChIKeyJWYNPNNKXPDNQR-GFCCVEGCSA-N
XLogP4.23
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 66768120) is N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)s1.
What is the InChIKey of N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is JWYNPNNKXPDNQR-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-12(28-22-18-9-5-8-17(21(24)30)19(18)25-11-26-22)15-6-4-7-16(10-15)29-23(31)20-13(2)27-14(3)32-20/h4-12H,1-3H3,(H2,24,30)(H,29,31)(H,25,26,28)/t12-/m1/s1.
What are the key properties of N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 66768120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).