(2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone

C35H38FN5O4S — CID 58728362

IUPAC(2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2ccc3c(c2)NS(=O)(=O)O3)CC1
InChIInChI=1S/C35H38FN5O4S/c1-23-37-30-7-2-3-8-32(30)41(23)29-21-27-10-11-28(22-29)40(27)18-15-35(25-5-4-6-26(36)20-25)13-16-39(17-14-35)34(42)24-9-12-33-31(19-24)38-46(43,44)45-33/h2-9,12,19-20,27-29,38H,10-11,13-18,21-22H2,1H3
InChIKeyJCVBDKCQJVFJFK-UHFFFAOYSA-N
MW643.79 g/mol
LogP5.97
Rot. Bonds6

About (2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone

(2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone (PubChem CID 58728362) has the molecular formula C35H38FN5O4S and a molecular weight of 643.79 g/mol. Its IUPAC name is (2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone
PubChem CID58728362
Molecular FormulaC35H38FN5O4S
Molecular Weight643.79 g/mol
Exact Mass643.26
IUPAC Name(2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2ccc3c(c2)NS(=O)(=O)O3)CC1
InChIInChI=1S/C35H38FN5O4S/c1-23-37-30-7-2-3-8-32(30)41(23)29-21-27-10-11-28(22-29)40(27)18-15-35(25-5-4-6-26(36)20-25)13-16-39(17-14-35)34(42)24-9-12-33-31(19-24)38-46(43,44)45-33/h2-9,12,19-20,27-29,38H,10-11,13-18,21-22H2,1H3
InChIKeyJCVBDKCQJVFJFK-UHFFFAOYSA-N
XLogP5.97
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone?
The IUPAC name of (2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone (CID 58728362) is (2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2ccc3c(c2)NS(=O)(=O)O3)CC1.
What is the InChIKey of (2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone?
The InChIKey is JCVBDKCQJVFJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O4S/c1-23-37-30-7-2-3-8-32(30)41(23)29-21-27-10-11-28(22-29)40(27)18-15-35(25-5-4-6-26(36)20-25)13-16-39(17-14-35)34(42)24-9-12-33-31(19-24)38-46(43,44)45-33/h2-9,12,19-20,27-29,38H,10-11,13-18,21-22H2,1H3.
What are the key properties of (2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone?
(2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone has a molecular weight of 643.79 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-3H-1,2λ6,3-benzoxathiazol-5-yl)-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 58728362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).