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

C25H26N6O2S — CID 66762830

IUPAC4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2nc(C(C)(C)C)cs2)c1
InChIInChI=1S/C25H26N6O2S/c1-14(29-22-18-10-6-9-17(21(26)32)20(18)27-13-28-22)15-7-5-8-16(11-15)30-23(33)24-31-19(12-34-24)25(2,3)4/h5-14H,1-4H3,(H2,26,32)(H,30,33)(H,27,28,29)/t14-/m1/s1
InChIKeyRYNQMPYRVHRMKH-CQSZACIVSA-N
MW474.59 g/mol
LogP4.91
Rot. Bonds6

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

4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 66762830) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide
PubChem CID66762830
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2nc(C(C)(C)C)cs2)c1
InChIInChI=1S/C25H26N6O2S/c1-14(29-22-18-10-6-9-17(21(26)32)20(18)27-13-28-22)15-7-5-8-16(11-15)30-23(33)24-31-19(12-34-24)25(2,3)4/h5-14H,1-4H3,(H2,26,32)(H,30,33)(H,27,28,29)/t14-/m1/s1
InChIKeyRYNQMPYRVHRMKH-CQSZACIVSA-N
XLogP4.91
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide (CID 66762830) is 4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide is C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2nc(C(C)(C)C)cs2)c1.
What is the InChIKey of 4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is RYNQMPYRVHRMKH-CQSZACIVSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-14(29-22-18-10-6-9-17(21(26)32)20(18)27-13-28-22)15-7-5-8-16(11-15)30-23(33)24-31-19(12-34-24)25(2,3)4/h5-14H,1-4H3,(H2,26,32)(H,30,33)(H,27,28,29)/t14-/m1/s1.
What are the key properties of 4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide?
4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 66762830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).