N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide

C24H22ClN3O2S — CID 46100597

IUPACN-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide
SMILESCCCSc1ncccc1C(=O)N(Cc1ccccc1)Cc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C24H22ClN3O2S/c1-2-13-31-23-19(9-6-12-26-23)24(29)28(15-17-7-4-3-5-8-17)16-22-27-20-14-18(25)10-11-21(20)30-22/h3-12,14H,2,13,15-16H2,1H3
InChIKeyWTKCKWOUJNWKIZ-UHFFFAOYSA-N
MW451.98 g/mol
LogP6.22
Rot. Bonds8

About N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide

N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide (PubChem CID 46100597) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide
PubChem CID46100597
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC NameN-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide
SMILESCCCSc1ncccc1C(=O)N(Cc1ccccc1)Cc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C24H22ClN3O2S/c1-2-13-31-23-19(9-6-12-26-23)24(29)28(15-17-7-4-3-5-8-17)16-22-27-20-14-18(25)10-11-21(20)30-22/h3-12,14H,2,13,15-16H2,1H3
InChIKeyWTKCKWOUJNWKIZ-UHFFFAOYSA-N
XLogP6.22
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide (CID 46100597) is N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide is CCCSc1ncccc1C(=O)N(Cc1ccccc1)Cc1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide?
The InChIKey is WTKCKWOUJNWKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-2-13-31-23-19(9-6-12-26-23)24(29)28(15-17-7-4-3-5-8-17)16-22-27-20-14-18(25)10-11-21(20)30-22/h3-12,14H,2,13,15-16H2,1H3.
What are the key properties of N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide?
N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide has a molecular weight of 451.98 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 46100597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).