(2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate

C24H27FN2O2S — CID 19064651

IUPAC(2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate
SMILESCCCCN1CCC(c2csc3ccc(NC(=O)Oc4ccccc4F)cc23)CC1
InChIInChI=1S/C24H27FN2O2S/c1-2-3-12-27-13-10-17(11-14-27)20-16-30-23-9-8-18(15-19(20)23)26-24(28)29-22-7-5-4-6-21(22)25/h4-9,15-17H,2-3,10-14H2,1H3,(H,26,28)
InChIKeyAMTUEWVZJZWQRS-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.63
Rot. Bonds6

About (2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate

(2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate (PubChem CID 19064651) has the molecular formula C24H27FN2O2S and a molecular weight of 426.56 g/mol. Its IUPAC name is (2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate.

Molecular Properties

Compound Name(2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate
PubChem CID19064651
Molecular FormulaC24H27FN2O2S
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name(2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate
SMILESCCCCN1CCC(c2csc3ccc(NC(=O)Oc4ccccc4F)cc23)CC1
InChIInChI=1S/C24H27FN2O2S/c1-2-3-12-27-13-10-17(11-14-27)20-16-30-23-9-8-18(15-19(20)23)26-24(28)29-22-7-5-4-6-21(22)25/h4-9,15-17H,2-3,10-14H2,1H3,(H,26,28)
InChIKeyAMTUEWVZJZWQRS-UHFFFAOYSA-N
XLogP6.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate?
The IUPAC name of (2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate (CID 19064651) is (2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate.
What is the SMILES notation for (2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate?
The canonical SMILES for (2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate is CCCCN1CCC(c2csc3ccc(NC(=O)Oc4ccccc4F)cc23)CC1.
What is the InChIKey of (2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate?
The InChIKey is AMTUEWVZJZWQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2S/c1-2-3-12-27-13-10-17(11-14-27)20-16-30-23-9-8-18(15-19(20)23)26-24(28)29-22-7-5-4-6-21(22)25/h4-9,15-17H,2-3,10-14H2,1H3,(H,26,28).
What are the key properties of (2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate?
(2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate has a molecular weight of 426.56 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]carbamate is sourced from PubChem (CID 19064651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).