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

C54H62N14O8S2 — CID 87801952

IUPACN-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1.COc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1
InChIInChI=1S/2C27H31N7O4S/c2*1-38-22-6-5-19(24(28)35)16-20(22)30-25(36)21-17-39-26(31-21)18-7-10-33(11-8-18)27(37)34-14-12-32(13-15-34)23-4-2-3-9-29-23/h2*2-6,9,16-18H,7-8,10-15H2,1H3,(H2,28,35)(H,30,36)
InChIKeyKARORSZTBMJTKN-UHFFFAOYSA-N
MW1099.31 g/mol
LogP6.04
Rot. Bonds12

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

N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 87801952) has the molecular formula C54H62N14O8S2 and a molecular weight of 1099.31 g/mol. Its IUPAC name is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID87801952
Molecular FormulaC54H62N14O8S2
Molecular Weight1099.31 g/mol
Exact Mass1098.43
IUPAC NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1.COc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1
InChIInChI=1S/2C27H31N7O4S/c2*1-38-22-6-5-19(24(28)35)16-20(22)30-25(36)21-17-39-26(31-21)18-7-10-33(11-8-18)27(37)34-14-12-32(13-15-34)23-4-2-3-9-29-23/h2*2-6,9,16-18H,7-8,10-15H2,1H3,(H2,28,35)(H,30,36)
InChIKeyKARORSZTBMJTKN-UHFFFAOYSA-N
XLogP6.04
TPSA267.98 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.31
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 87801952) is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1.COc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1.
What is the InChIKey of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is KARORSZTBMJTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31N7O4S/c2*1-38-22-6-5-19(24(28)35)16-20(22)30-25(36)21-17-39-26(31-21)18-7-10-33(11-8-18)27(37)34-14-12-32(13-15-34)23-4-2-3-9-29-23/h2*2-6,9,16-18H,7-8,10-15H2,1H3,(H2,28,35)(H,30,36).
What are the key properties of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 1099.31 g/mol, XLogP of 6.04, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87801952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).