2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide

C27H21N5O3S2 — CID 4234708

IUPAC2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
SMILESO=C(CSc1ccccn1)Nc1ccc(-c2nc3cc(NC(=O)CSc4ccccn4)ccc3o2)cc1
InChIInChI=1S/C27H21N5O3S2/c33-23(16-36-25-5-1-3-13-28-25)30-19-9-7-18(8-10-19)27-32-21-15-20(11-12-22(21)35-27)31-24(34)17-37-26-6-2-4-14-29-26/h1-15H,16-17H2,(H,30,33)(H,31,34)
InChIKeyGKQRZIJQTCUSSB-UHFFFAOYSA-N
MW527.63 g/mol
LogP5.75
Rot. Bonds9

About 2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide

2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide (PubChem CID 4234708) has the molecular formula C27H21N5O3S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
PubChem CID4234708
Molecular FormulaC27H21N5O3S2
Molecular Weight527.63 g/mol
Exact Mass527.11
IUPAC Name2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
SMILESO=C(CSc1ccccn1)Nc1ccc(-c2nc3cc(NC(=O)CSc4ccccn4)ccc3o2)cc1
InChIInChI=1S/C27H21N5O3S2/c33-23(16-36-25-5-1-3-13-28-25)30-19-9-7-18(8-10-19)27-32-21-15-20(11-12-22(21)35-27)31-24(34)17-37-26-6-2-4-14-29-26/h1-15H,16-17H2,(H,30,33)(H,31,34)
InChIKeyGKQRZIJQTCUSSB-UHFFFAOYSA-N
XLogP5.75
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide with MolForge

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Related Compounds

4-fluoro-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 675056
N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 921484
N-(2-Pyridin-3-yl-benzooxazol-5-yl)-nicotinamide
CID 646942
2-Phenyl-N-(2-pyridin-4-yl-benzooxazol-5-yl)-acetamide
CID 649646
N-(2-phenyl-1,3-benzoxazol-5-yl)pyridine-3-carboxamide
CID 650941
(2R)-2-phenyl-N-[2-(4-pyridyl)-1,3-benzoxazol-5-yl]propanamide
CID 71662589
2-fluoro-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 659778
3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 699259
2-phenyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)acetamide
CID 876095
N-(2-phenyl-1,3-benzoxazol-5-yl)pyridine-4-carboxamide
CID 878309
2-[4-[4-[(6-Methoxy-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
CID 71292322
2-[4-[4-(Pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole
CID 71292349

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The IUPAC name of 2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide (CID 4234708) is 2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The canonical SMILES for 2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide is O=C(CSc1ccccn1)Nc1ccc(-c2nc3cc(NC(=O)CSc4ccccn4)ccc3o2)cc1.
What is the InChIKey of 2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The InChIKey is GKQRZIJQTCUSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S2/c33-23(16-36-25-5-1-3-13-28-25)30-19-9-7-18(8-10-19)27-32-21-15-20(11-12-22(21)35-27)31-24(34)17-37-26-6-2-4-14-29-26/h1-15H,16-17H2,(H,30,33)(H,31,34).
What are the key properties of 2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide has a molecular weight of 527.63 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylsulfanyl-N-[4-[5-[(2-pyridin-2-ylsulfanylacetyl)amino]-1,3-benzoxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 4234708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).