N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide

C24H37N7O2S — CID 67054117

IUPACN-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide
SMILESCCC(C)NC(=O)N(CCCN1CCN(C)CC1)Cc1ccc(C(=O)Nc2cscc2N)nc1
InChIInChI=1S/C24H37N7O2S/c1-4-18(2)27-24(33)31(9-5-8-30-12-10-29(3)11-13-30)15-19-6-7-21(26-14-19)23(32)28-22-17-34-16-20(22)25/h6-7,14,16-18H,4-5,8-13,15,25H2,1-3H3,(H,27,33)(H,28,32)
InChIKeyODRCDNUNZRKXIH-UHFFFAOYSA-N
MW487.67 g/mol
LogP2.93
Rot. Bonds10

About N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide

N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide (PubChem CID 67054117) has the molecular formula C24H37N7O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide
PubChem CID67054117
Molecular FormulaC24H37N7O2S
Molecular Weight487.67 g/mol
Exact Mass487.27
IUPAC NameN-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide
SMILESCCC(C)NC(=O)N(CCCN1CCN(C)CC1)Cc1ccc(C(=O)Nc2cscc2N)nc1
InChIInChI=1S/C24H37N7O2S/c1-4-18(2)27-24(33)31(9-5-8-30-12-10-29(3)11-13-30)15-19-6-7-21(26-14-19)23(32)28-22-17-34-16-20(22)25/h6-7,14,16-18H,4-5,8-13,15,25H2,1-3H3,(H,27,33)(H,28,32)
InChIKeyODRCDNUNZRKXIH-UHFFFAOYSA-N
XLogP2.93
TPSA106.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide (CID 67054117) is N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide is CCC(C)NC(=O)N(CCCN1CCN(C)CC1)Cc1ccc(C(=O)Nc2cscc2N)nc1.
What is the InChIKey of N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide?
The InChIKey is ODRCDNUNZRKXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O2S/c1-4-18(2)27-24(33)31(9-5-8-30-12-10-29(3)11-13-30)15-19-6-7-21(26-14-19)23(32)28-22-17-34-16-20(22)25/h6-7,14,16-18H,4-5,8-13,15,25H2,1-3H3,(H,27,33)(H,28,32).
What are the key properties of N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide?
N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 487.67 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminothiophen-3-yl)-5-[[butan-2-ylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 67054117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).