N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide

C21H24FN3O3S — CID 12608562

IUPACN-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide
SMILESO=C(NC(=O)c1cccs1)NC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O3S/c22-16-7-5-15(6-8-16)18(26)3-1-11-25-12-9-17(10-13-25)23-21(28)24-20(27)19-4-2-14-29-19/h2,4-8,14,17H,1,3,9-13H2,(H2,23,24,27,28)
InChIKeyNSMREXXYHJWAAO-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.45
Rot. Bonds7

About N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide

N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide (PubChem CID 12608562) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide
PubChem CID12608562
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC NameN-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide
SMILESO=C(NC(=O)c1cccs1)NC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O3S/c22-16-7-5-15(6-8-16)18(26)3-1-11-25-12-9-17(10-13-25)23-21(28)24-20(27)19-4-2-14-29-19/h2,4-8,14,17H,1,3,9-13H2,(H2,23,24,27,28)
InChIKeyNSMREXXYHJWAAO-UHFFFAOYSA-N
XLogP3.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide?
The IUPAC name of N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide (CID 12608562) is N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide is O=C(NC(=O)c1cccs1)NC1CCN(CCCC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide?
The InChIKey is NSMREXXYHJWAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c22-16-7-5-15(6-8-16)18(26)3-1-11-25-12-9-17(10-13-25)23-21(28)24-20(27)19-4-2-14-29-19/h2,4-8,14,17H,1,3,9-13H2,(H2,23,24,27,28).
What are the key properties of N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide?
N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]carbamoyl]thiophene-2-carboxamide is sourced from PubChem (CID 12608562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).