N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide

C27H34N6O3S — CID 67054377

IUPACN-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide
SMILESNc1cscc1NC(=O)c1ccc(C(CCCN2CCOCC2)NC(=O)NCCc2ccccc2)cn1
InChIInChI=1S/C27H34N6O3S/c28-22-18-37-19-25(22)31-26(34)24-9-8-21(17-30-24)23(7-4-12-33-13-15-36-16-14-33)32-27(35)29-11-10-20-5-2-1-3-6-20/h1-3,5-6,8-9,17-19,23H,4,7,10-16,28H2,(H,31,34)(H2,29,32,35)
InChIKeyQHVXXXKDUILWEF-UHFFFAOYSA-N
MW522.68 g/mol
LogP3.67
Rot. Bonds11

About N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide

N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide (PubChem CID 67054377) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide
PubChem CID67054377
Molecular FormulaC27H34N6O3S
Molecular Weight522.68 g/mol
Exact Mass522.24
IUPAC NameN-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide
SMILESNc1cscc1NC(=O)c1ccc(C(CCCN2CCOCC2)NC(=O)NCCc2ccccc2)cn1
InChIInChI=1S/C27H34N6O3S/c28-22-18-37-19-25(22)31-26(34)24-9-8-21(17-30-24)23(7-4-12-33-13-15-36-16-14-33)32-27(35)29-11-10-20-5-2-1-3-6-20/h1-3,5-6,8-9,17-19,23H,4,7,10-16,28H2,(H,31,34)(H2,29,32,35)
InChIKeyQHVXXXKDUILWEF-UHFFFAOYSA-N
XLogP3.67
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide?
The IUPAC name of N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide (CID 67054377) is N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide?
The canonical SMILES for N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide is Nc1cscc1NC(=O)c1ccc(C(CCCN2CCOCC2)NC(=O)NCCc2ccccc2)cn1.
What is the InChIKey of N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide?
The InChIKey is QHVXXXKDUILWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c28-22-18-37-19-25(22)31-26(34)24-9-8-21(17-30-24)23(7-4-12-33-13-15-36-16-14-33)32-27(35)29-11-10-20-5-2-1-3-6-20/h1-3,5-6,8-9,17-19,23H,4,7,10-16,28H2,(H,31,34)(H2,29,32,35).
What are the key properties of N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide?
N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide has a molecular weight of 522.68 g/mol, XLogP of 3.67, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminothiophen-3-yl)-5-[4-morpholin-4-yl-1-(2-phenylethylcarbamoylamino)butyl]pyridine-2-carboxamide is sourced from PubChem (CID 67054377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).