N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide

C24H22N4OS — CID 25158536

IUPACN-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide
SMILESCc1csc(-c2ccc(N)c(NC(=O)c3ccc(CNc4ccncc4)cc3)c2)c1
InChIInChI=1S/C24H22N4OS/c1-16-12-23(30-15-16)19-6-7-21(25)22(13-19)28-24(29)18-4-2-17(3-5-18)14-27-20-8-10-26-11-9-20/h2-13,15H,14,25H2,1H3,(H,26,27)(H,28,29)
InChIKeyJPXCTNDASMSYRT-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.57
Rot. Bonds6

About N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide

N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide (PubChem CID 25158536) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide
PubChem CID25158536
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC NameN-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide
SMILESCc1csc(-c2ccc(N)c(NC(=O)c3ccc(CNc4ccncc4)cc3)c2)c1
InChIInChI=1S/C24H22N4OS/c1-16-12-23(30-15-16)19-6-7-21(25)22(13-19)28-24(29)18-4-2-17(3-5-18)14-27-20-8-10-26-11-9-20/h2-13,15H,14,25H2,1H3,(H,26,27)(H,28,29)
InChIKeyJPXCTNDASMSYRT-UHFFFAOYSA-N
XLogP5.57
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide?
The IUPAC name of N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide (CID 25158536) is N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide.
What is the SMILES notation for N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide?
The canonical SMILES for N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide is Cc1csc(-c2ccc(N)c(NC(=O)c3ccc(CNc4ccncc4)cc3)c2)c1.
What is the InChIKey of N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide?
The InChIKey is JPXCTNDASMSYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-16-12-23(30-15-16)19-6-7-21(25)22(13-19)28-24(29)18-4-2-17(3-5-18)14-27-20-8-10-26-11-9-20/h2-13,15H,14,25H2,1H3,(H,26,27)(H,28,29).
What are the key properties of N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide?
N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide has a molecular weight of 414.53 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide is sourced from PubChem (CID 25158536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).