N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide

C25H28N4O5S — CID 1135915

IUPACN'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide
SMILESCCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)NCc1ccccn1
InChIInChI=1S/C25H28N4O5S/c1-3-33-20-15-19(29-25(32)22-9-7-13-35-22)21(34-4-2)14-18(20)28-24(31)11-10-23(30)27-16-17-8-5-6-12-26-17/h5-9,12-15H,3-4,10-11,16H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyNITQFKNHBAZRFQ-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.23
Rot. Bonds12

About N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide

N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide (PubChem CID 1135915) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide
PubChem CID1135915
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC NameN'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide
SMILESCCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)NCc1ccccn1
InChIInChI=1S/C25H28N4O5S/c1-3-33-20-15-19(29-25(32)22-9-7-13-35-22)21(34-4-2)14-18(20)28-24(31)11-10-23(30)27-16-17-8-5-6-12-26-17/h5-9,12-15H,3-4,10-11,16H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyNITQFKNHBAZRFQ-UHFFFAOYSA-N
XLogP4.23
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide?
The IUPAC name of N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide (CID 1135915) is N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide?
The canonical SMILES for N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide is CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)NCc1ccccn1.
What is the InChIKey of N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide?
The InChIKey is NITQFKNHBAZRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-3-33-20-15-19(29-25(32)22-9-7-13-35-22)21(34-4-2)14-18(20)28-24(31)11-10-23(30)27-16-17-8-5-6-12-26-17/h5-9,12-15H,3-4,10-11,16H2,1-2H3,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide?
N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide has a molecular weight of 496.59 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(pyridin-2-ylmethyl)butanediamide is sourced from PubChem (CID 1135915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).