N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide

C26H23Cl2N6O2S+ — CID 142244578

About N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide

N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide (PubChem CID 142244578) has the molecular formula C26H23Cl2N6O2S+ and a molecular weight of 554.48 g/mol. Its IUPAC name is N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide
• PubChem CID: 142244578
• Molecular Formula: C26H23Cl2N6O2S+
• Molecular Weight: 554.48 g/mol
• Exact Mass: 553.10
• IUPAC Name: N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide
• SMILES: O=C(NC1CCN(c2cc[nH+]c(Cl)n2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
• InChI: InChI=1S/C26H22Cl2N6O2S/c27-23-6-5-22(37-23)21-14-18(32-36-21)15-34-19-4-2-1-3-16(19)13-20(34)25(35)30-17-8-11-33(12-9-17)24-7-10-29-26(28)31-24/h1-7,10,13-14,17H,8-9,11-12,15H2,(H,30,35)/p+1
• InChIKey: YSCLDBIQLDEDMZ-UHFFFAOYSA-O
• XLogP: 5.32
• TPSA: 90.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide?

The IUPAC name of N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide (CID 142244578) is N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide.

What is the SMILES notation for N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide?

The canonical SMILES for N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide is O=C(NC1CCN(c2cc[nH+]c(Cl)n2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1.

What is the InChIKey of N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide?

The InChIKey is YSCLDBIQLDEDMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22Cl2N6O2S/c27-23-6-5-22(37-23)21-14-18(32-36-21)15-34-19-4-2-1-3-16(19)13-20(34)25(35)30-17-8-11-33(12-9-17)24-7-10-29-26(28)31-24/h1-7,10,13-14,17H,8-9,11-12,15H2,(H,30,35)/p+1.

What are the key properties of N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide?

N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide has a molecular weight of 554.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide is sourced from PubChem (CID 142244578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).