2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide

C27H28N4O2S — CID 67987751

IUPAC2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
SMILESCOc1ncc(-c2ccc(C(C)(C(=O)Nc3ccc(-c4csc(C)n4)cc3)C(C)C)cc2)cn1
InChIInChI=1S/C27H28N4O2S/c1-17(2)27(4,22-10-6-19(7-11-22)21-14-28-26(33-5)29-15-21)25(32)31-23-12-8-20(9-13-23)24-16-34-18(3)30-24/h6-17H,1-5H3,(H,31,32)
InChIKeyBMKNIMVKSQHSMW-UHFFFAOYSA-N
MW472.61 g/mol
LogP6.14
Rot. Bonds7

About 2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide

2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide (PubChem CID 67987751) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide.

Molecular Properties

Compound Name2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
PubChem CID67987751
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
SMILESCOc1ncc(-c2ccc(C(C)(C(=O)Nc3ccc(-c4csc(C)n4)cc3)C(C)C)cc2)cn1
InChIInChI=1S/C27H28N4O2S/c1-17(2)27(4,22-10-6-19(7-11-22)21-14-28-26(33-5)29-15-21)25(32)31-23-12-8-20(9-13-23)24-16-34-18(3)30-24/h6-17H,1-5H3,(H,31,32)
InChIKeyBMKNIMVKSQHSMW-UHFFFAOYSA-N
XLogP6.14
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide?
The IUPAC name of 2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide (CID 67987751) is 2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide.
What is the SMILES notation for 2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide?
The canonical SMILES for 2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide is COc1ncc(-c2ccc(C(C)(C(=O)Nc3ccc(-c4csc(C)n4)cc3)C(C)C)cc2)cn1.
What is the InChIKey of 2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide?
The InChIKey is BMKNIMVKSQHSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-17(2)27(4,22-10-6-19(7-11-22)21-14-28-26(33-5)29-15-21)25(32)31-23-12-8-20(9-13-23)24-16-34-18(3)30-24/h6-17H,1-5H3,(H,31,32).
What are the key properties of 2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide?
2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide has a molecular weight of 472.61 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxypyrimidin-5-yl)phenyl]-2,3-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide is sourced from PubChem (CID 67987751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).