4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

C18H25FN4O2S — CID 126899728

IUPAC4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)N1CCC(N2CC(CF)CC2=O)CC1
InChIInChI=1S/C18H25FN4O2S/c19-10-12-9-16(24)23(11-12)13-5-7-22(8-6-13)18(25)21-17-20-14-3-1-2-4-15(14)26-17/h12-13H,1-11H2,(H,20,21,25)
InChIKeyJKAPYCQJCDBBLQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.84
Rot. Bonds3

About 4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (PubChem CID 126899728) has the molecular formula C18H25FN4O2S and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
PubChem CID126899728
Molecular FormulaC18H25FN4O2S
Molecular Weight380.49 g/mol
Exact Mass380.17
IUPAC Name4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)N1CCC(N2CC(CF)CC2=O)CC1
InChIInChI=1S/C18H25FN4O2S/c19-10-12-9-16(24)23(11-12)13-5-7-22(8-6-13)18(25)21-17-20-14-3-1-2-4-15(14)26-17/h12-13H,1-11H2,(H,20,21,25)
InChIKeyJKAPYCQJCDBBLQ-UHFFFAOYSA-N
XLogP2.84
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (CID 126899728) is 4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is O=C(Nc1nc2c(s1)CCCC2)N1CCC(N2CC(CF)CC2=O)CC1.
What is the InChIKey of 4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is JKAPYCQJCDBBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2S/c19-10-12-9-16(24)23(11-12)13-5-7-22(8-6-13)18(25)21-17-20-14-3-1-2-4-15(14)26-17/h12-13H,1-11H2,(H,20,21,25).
What are the key properties of 4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 126899728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).