N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide

C28H35N7O4S — CID 67050133

IUPACN-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide
SMILESCN1CCN(CCN(C(N)=O)C(CCc2ccc3c(c2)OCO3)c2ccc(C(=O)Nc3cscc3N)nc2)CC1
InChIInChI=1S/C28H35N7O4S/c1-33-8-10-34(11-9-33)12-13-35(28(30)37)24(6-2-19-3-7-25-26(14-19)39-18-38-25)20-4-5-22(31-15-20)27(36)32-23-17-40-16-21(23)29/h3-5,7,14-17,24H,2,6,8-13,18,29H2,1H3,(H2,30,37)(H,32,36)
InChIKeyUIEBKIVIJBCBCF-UHFFFAOYSA-N
MW565.70 g/mol
LogP3.01
Rot. Bonds10

About N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide

N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide (PubChem CID 67050133) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide
PubChem CID67050133
Molecular FormulaC28H35N7O4S
Molecular Weight565.70 g/mol
Exact Mass565.25
IUPAC NameN-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide
SMILESCN1CCN(CCN(C(N)=O)C(CCc2ccc3c(c2)OCO3)c2ccc(C(=O)Nc3cscc3N)nc2)CC1
InChIInChI=1S/C28H35N7O4S/c1-33-8-10-34(11-9-33)12-13-35(28(30)37)24(6-2-19-3-7-25-26(14-19)39-18-38-25)20-4-5-22(31-15-20)27(36)32-23-17-40-16-21(23)29/h3-5,7,14-17,24H,2,6,8-13,18,29H2,1H3,(H2,30,37)(H,32,36)
InChIKeyUIEBKIVIJBCBCF-UHFFFAOYSA-N
XLogP3.01
TPSA139.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide?
The IUPAC name of N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide (CID 67050133) is N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide?
The canonical SMILES for N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide is CN1CCN(CCN(C(N)=O)C(CCc2ccc3c(c2)OCO3)c2ccc(C(=O)Nc3cscc3N)nc2)CC1.
What is the InChIKey of N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide?
The InChIKey is UIEBKIVIJBCBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-33-8-10-34(11-9-33)12-13-35(28(30)37)24(6-2-19-3-7-25-26(14-19)39-18-38-25)20-4-5-22(31-15-20)27(36)32-23-17-40-16-21(23)29/h3-5,7,14-17,24H,2,6,8-13,18,29H2,1H3,(H2,30,37)(H,32,36).
What are the key properties of N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide?
N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide has a molecular weight of 565.70 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminothiophen-3-yl)-5-[3-(1,3-benzodioxol-5-yl)-1-[carbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 67050133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).