3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide

C37H29N11O3S — CID 145342255

IUPAC3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
SMILESO=C(CCc1nc2ccccc2s1)Nc1n[nH]c(-c2ccccn2)n1.O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H15N5O2.C17H14N6OS/c26-19(23-20-22-18(24-25-20)17-8-4-5-13-21-17)14-9-11-16(12-10-14)27-15-6-2-1-3-7-15;24-14(8-9-15-19-11-5-1-2-7-13(11)25-15)20-17-21-16(22-23-17)12-6-3-4-10-18-12/h1-13H,(H2,22,23,24,25,26);1-7,10H,8-9H2,(H2,20,21,22,23,24)
InChIKeyNJCCJWUESCOHEP-UHFFFAOYSA-N
MW707.78 g/mol
LogP6.96
Rot. Bonds10

About 3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide

3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 145342255) has the molecular formula C37H29N11O3S and a molecular weight of 707.78 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID145342255
Molecular FormulaC37H29N11O3S
Molecular Weight707.78 g/mol
Exact Mass707.22
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
SMILESO=C(CCc1nc2ccccc2s1)Nc1n[nH]c(-c2ccccn2)n1.O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H15N5O2.C17H14N6OS/c26-19(23-20-22-18(24-25-20)17-8-4-5-13-21-17)14-9-11-16(12-10-14)27-15-6-2-1-3-7-15;24-14(8-9-15-19-11-5-1-2-7-13(11)25-15)20-17-21-16(22-23-17)12-6-3-4-10-18-12/h1-13H,(H2,22,23,24,25,26);1-7,10H,8-9H2,(H2,20,21,22,23,24)
InChIKeyNJCCJWUESCOHEP-UHFFFAOYSA-N
XLogP6.96
TPSA189.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.78
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide with MolForge

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Related Compounds

4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 118623242
N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 118623611
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 118623152
N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-{[(3R)-piperidin-3-yl]amino}-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide
CID 118623161
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 118623176
N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 118623186
1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one
CID 118623209
N-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[4,5-c]pyridin-2-yl}-4-[(3-{[(3R)-piperidin-3-yl]amino}-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide
CID 118623229
N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 118623238
4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 118623249
1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 118623265
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 118623316

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide (CID 145342255) is 3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide is O=C(CCc1nc2ccccc2s1)Nc1n[nH]c(-c2ccccn2)n1.O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is NJCCJWUESCOHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2.C17H14N6OS/c26-19(23-20-22-18(24-25-20)17-8-4-5-13-21-17)14-9-11-16(12-10-14)27-15-6-2-1-3-7-15;24-14(8-9-15-19-11-5-1-2-7-13(11)25-15)20-17-21-16(22-23-17)12-6-3-4-10-18-12/h1-13H,(H2,22,23,24,25,26);1-7,10H,8-9H2,(H2,20,21,22,23,24).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide?
3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 707.78 g/mol, XLogP of 6.96, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide;4-phenoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 145342255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).