N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide

C25H31N3O2S — CID 46015804

IUPACN-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide
SMILESCC(C)CCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)c1cccs1
InChIInChI=1S/C25H31N3O2S/c1-19(2)13-16-28(24(29)22-12-9-17-31-22)18-21-23(20-10-5-3-6-11-20)26-30-25(21)27-14-7-4-8-15-27/h3,5-6,9-12,17,19H,4,7-8,13-16,18H2,1-2H3
InChIKeyAMEVDQQKVPUVKG-UHFFFAOYSA-N
MW437.61 g/mol
LogP6.08
Rot. Bonds8

About N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide

N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide (PubChem CID 46015804) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide
PubChem CID46015804
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide
SMILESCC(C)CCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)c1cccs1
InChIInChI=1S/C25H31N3O2S/c1-19(2)13-16-28(24(29)22-12-9-17-31-22)18-21-23(20-10-5-3-6-11-20)26-30-25(21)27-14-7-4-8-15-27/h3,5-6,9-12,17,19H,4,7-8,13-16,18H2,1-2H3
InChIKeyAMEVDQQKVPUVKG-UHFFFAOYSA-N
XLogP6.08
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-methyl-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]butanamide
CID 42843712
N-(2-methylpropyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]cyclopropanecarboxamide
CID 24718080
3-methoxy-N-(3-methylbutyl)-N-[[5-(4-methylpiperazin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]benzamide
CID 42843865
N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 24719374
4-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46027748
N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-N-propan-2-ylacetamide
CID 24719752
N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46027790
2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide
CID 24719352
3-methyl-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]-N-propylbenzamide
CID 24718133
2-methoxy-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-N-propylbenzamide
CID 24719794
N-[2-(dimethylamino)ethyl]-2-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 24719362
3-(3-chlorophenyl)-1-(2-methylpropyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
CID 46015039

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide (CID 46015804) is N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide is CC(C)CCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)c1cccs1.
What is the InChIKey of N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide?
The InChIKey is AMEVDQQKVPUVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-19(2)13-16-28(24(29)22-12-9-17-31-22)18-21-23(20-10-5-3-6-11-20)26-30-25(21)27-14-7-4-8-15-27/h3,5-6,9-12,17,19H,4,7-8,13-16,18H2,1-2H3.
What are the key properties of N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide?
N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 46015804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).