N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide

C21H17N3O2S — CID 71536111

IUPACN-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1ccc(CSc2nc3ccccc3o2)cc1)c1ccncc1
InChIInChI=1S/C21H17N3O2S/c25-20(17-9-11-22-12-10-17)23-13-15-5-7-16(8-6-15)14-27-21-24-18-3-1-2-4-19(18)26-21/h1-12H,13-14H2,(H,23,25)
InChIKeyNISOPKXECMWXMQ-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.45
Rot. Bonds6

About N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide

N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 71536111) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID71536111
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC NameN-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1ccc(CSc2nc3ccccc3o2)cc1)c1ccncc1
InChIInChI=1S/C21H17N3O2S/c25-20(17-9-11-22-12-10-17)23-13-15-5-7-16(8-6-15)14-27-21-24-18-3-1-2-4-19(18)26-21/h1-12H,13-14H2,(H,23,25)
InChIKeyNISOPKXECMWXMQ-UHFFFAOYSA-N
XLogP4.45
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide (CID 71536111) is N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide is O=C(NCc1ccc(CSc2nc3ccccc3o2)cc1)c1ccncc1.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is NISOPKXECMWXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c25-20(17-9-11-22-12-10-17)23-13-15-5-7-16(8-6-15)14-27-21-24-18-3-1-2-4-19(18)26-21/h1-12H,13-14H2,(H,23,25).
What are the key properties of N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide?
N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 71536111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).