N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H30N4O6S — CID 3697027

IUPACN-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)Nc4cc(C(N)=O)ccc4OC)cs3)CC2)cc1
InChIInChI=1S/C28H30N4O6S/c1-37-20-6-3-17(4-7-20)23(33)8-10-25(34)32-13-11-18(12-14-32)28-31-22(16-39-28)27(36)30-21-15-19(26(29)35)5-9-24(21)38-2/h3-7,9,15-16,18H,8,10-14H2,1-2H3,(H2,29,35)(H,30,36)
InChIKeyLSIRLMJTHWYILU-UHFFFAOYSA-N
MW550.64 g/mol
LogP3.88
Rot. Bonds10

About N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3697027) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3697027
Molecular FormulaC28H30N4O6S
Molecular Weight550.64 g/mol
Exact Mass550.19
IUPAC NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)Nc4cc(C(N)=O)ccc4OC)cs3)CC2)cc1
InChIInChI=1S/C28H30N4O6S/c1-37-20-6-3-17(4-7-20)23(33)8-10-25(34)32-13-11-18(12-14-32)28-31-22(16-39-28)27(36)30-21-15-19(26(29)35)5-9-24(21)38-2/h3-7,9,15-16,18H,8,10-14H2,1-2H3,(H2,29,35)(H,30,36)
InChIKeyLSIRLMJTHWYILU-UHFFFAOYSA-N
XLogP3.88
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3697027) is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)Nc4cc(C(N)=O)ccc4OC)cs3)CC2)cc1.
What is the InChIKey of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LSIRLMJTHWYILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-37-20-6-3-17(4-7-20)23(33)8-10-25(34)32-13-11-18(12-14-32)28-31-22(16-39-28)27(36)30-21-15-19(26(29)35)5-9-24(21)38-2/h3-7,9,15-16,18H,8,10-14H2,1-2H3,(H2,29,35)(H,30,36).
What are the key properties of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3697027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).