5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide

C27H26ClFN4O2S — CID 177374102

IUPAC5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESCc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=O)c4ccc(Cl)s4)cc3)no2)C1
InChIInChI=1S/C27H26ClFN4O2S/c1-17-20(5-2-6-22(17)29)16-33-13-3-4-18(15-33)14-25-31-26(32-35-25)19-7-9-21(10-8-19)30-27(34)23-11-12-24(28)36-23/h2,5-12,18H,3-4,13-16H2,1H3,(H,30,34)
InChIKeyOJYXDTXEZHGWTH-UHFFFAOYSA-N
MW525.05 g/mol
LogP6.61
Rot. Bonds7

About 5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide

5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (PubChem CID 177374102) has the molecular formula C27H26ClFN4O2S and a molecular weight of 525.05 g/mol. Its IUPAC name is 5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
PubChem CID177374102
Molecular FormulaC27H26ClFN4O2S
Molecular Weight525.05 g/mol
Exact Mass524.14
IUPAC Name5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESCc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=O)c4ccc(Cl)s4)cc3)no2)C1
InChIInChI=1S/C27H26ClFN4O2S/c1-17-20(5-2-6-22(17)29)16-33-13-3-4-18(15-33)14-25-31-26(32-35-25)19-7-9-21(10-8-19)30-27(34)23-11-12-24(28)36-23/h2,5-12,18H,3-4,13-16H2,1H3,(H,30,34)
InChIKeyOJYXDTXEZHGWTH-UHFFFAOYSA-N
XLogP6.61
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (CID 177374102) is 5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=O)c4ccc(Cl)s4)cc3)no2)C1.
What is the InChIKey of 5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is OJYXDTXEZHGWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O2S/c1-17-20(5-2-6-22(17)29)16-33-13-3-4-18(15-33)14-25-31-26(32-35-25)19-7-9-21(10-8-19)30-27(34)23-11-12-24(28)36-23/h2,5-12,18H,3-4,13-16H2,1H3,(H,30,34).
What are the key properties of 5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[5-[[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 177374102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).