4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide

C19H20N4O3S — CID 55769546

IUPAC4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2cccc(OCCn3cncn3)c2)s1
InChIInChI=1S/C19H20N4O3S/c1-14-5-7-18(27-14)17(24)6-8-19(25)22-15-3-2-4-16(11-15)26-10-9-23-13-20-12-21-23/h2-5,7,11-13H,6,8-10H2,1H3,(H,22,25)
InChIKeyBZOWRWWTRMIFKD-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.33
Rot. Bonds9

About 4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide

4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide (PubChem CID 55769546) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
PubChem CID55769546
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2cccc(OCCn3cncn3)c2)s1
InChIInChI=1S/C19H20N4O3S/c1-14-5-7-18(27-14)17(24)6-8-19(25)22-15-3-2-4-16(11-15)26-10-9-23-13-20-12-21-23/h2-5,7,11-13H,6,8-10H2,1H3,(H,22,25)
InChIKeyBZOWRWWTRMIFKD-UHFFFAOYSA-N
XLogP3.33
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,5-dimethylphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769708
4-(5-methylthiophen-2-yl)-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 38206582
4-phenyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55880866
4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55880986
2-(4-phenoxyphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]acetamide
CID 55769676
2-(4-methoxyphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769296
2-methyl-5-methylsulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide
CID 55882008
6-propan-2-yloxy-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyridine-3-carboxamide
CID 55880611
2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide
CID 60549348
1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide
CID 60530755
3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide
CID 76865936
3-(4-morpholin-4-ylsulfonylphenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55880350

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide?
The IUPAC name of 4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide (CID 55769546) is 4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide?
The canonical SMILES for 4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide is Cc1ccc(C(=O)CCC(=O)Nc2cccc(OCCn3cncn3)c2)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide?
The InChIKey is BZOWRWWTRMIFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-14-5-7-18(27-14)17(24)6-8-19(25)22-15-3-2-4-16(11-15)26-10-9-23-13-20-12-21-23/h2-5,7,11-13H,6,8-10H2,1H3,(H,22,25).
What are the key properties of 4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide?
4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide has a molecular weight of 384.46 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide is sourced from PubChem (CID 55769546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).