3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide

C26H26N4O5S — CID 3509016

IUPAC3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc(OCC)c1OCC
InChIInChI=1S/C26H26N4O5S/c1-4-32-20-14-17(15-21(33-5-2)22(20)34-6-3)24(31)30-26(36)28-18-10-7-9-16(13-18)25-29-23-19(35-25)11-8-12-27-23/h7-15H,4-6H2,1-3H3,(H2,28,30,31,36)
InChIKeyYOTCMWTUNGKCRZ-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.21
Rot. Bonds9

About 3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide

3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3509016) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID3509016
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc(OCC)c1OCC
InChIInChI=1S/C26H26N4O5S/c1-4-32-20-14-17(15-21(33-5-2)22(20)34-6-3)24(31)30-26(36)28-18-10-7-9-16(13-18)25-29-23-19(35-25)11-8-12-27-23/h7-15H,4-6H2,1-3H3,(H2,28,30,31,36)
InChIKeyYOTCMWTUNGKCRZ-UHFFFAOYSA-N
XLogP5.21
TPSA107.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 1497035
3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 4029230
N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 3480130
2-fluoro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1282251
2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1340989
3,5-dimethoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1207670
3,5-dimethyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 19631155
N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-propoxybenzamide
CID 2285189
N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 1048116
3,4,5-triethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1048188
4-iodo-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1215765
3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 2279563

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (CID 3509016) is 3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is CCOc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is YOTCMWTUNGKCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-4-32-20-14-17(15-21(33-5-2)22(20)34-6-3)24(31)30-26(36)28-18-10-7-9-16(13-18)25-29-23-19(35-25)11-8-12-27-23/h7-15H,4-6H2,1-3H3,(H2,28,30,31,36).
What are the key properties of 3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 506.58 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3509016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).