5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide

C21H26ClN3O2S — CID 53318416

IUPAC5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2ccccc2CNC(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C21H26ClN3O2S/c1-14(2)25-11-9-16(10-12-25)24-20(26)17-6-4-3-5-15(17)13-23-21(27)18-7-8-19(22)28-18/h3-8,14,16H,9-13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyQJLGNAOPOSVVSJ-UHFFFAOYSA-N
MW419.98 g/mol
LogP3.93
Rot. Bonds6

About 5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide

5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 53318416) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
PubChem CID53318416
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2ccccc2CNC(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C21H26ClN3O2S/c1-14(2)25-11-9-16(10-12-25)24-20(26)17-6-4-3-5-15(17)13-23-21(27)18-7-8-19(22)28-18/h3-8,14,16H,9-13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyQJLGNAOPOSVVSJ-UHFFFAOYSA-N
XLogP3.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide (CID 53318416) is 5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide is CC(C)N1CCC(NC(=O)c2ccccc2CNC(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is QJLGNAOPOSVVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-14(2)25-11-9-16(10-12-25)24-20(26)17-6-4-3-5-15(17)13-23-21(27)18-7-8-19(22)28-18/h3-8,14,16H,9-13H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 419.98 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 53318416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).