N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide

C25H22F2N6OS — CID 146345776

IUPACN-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
SMILESCc1nc2c(N3C[C@@H]4CC[C@H]3CN4)c(NC(=O)c3ccnc(-c4c(F)cccc4F)n3)ccc2s1
InChIInChI=1S/C25H22F2N6OS/c1-13-30-22-20(35-13)8-7-18(23(22)33-12-14-5-6-15(33)11-29-14)32-25(34)19-9-10-28-24(31-19)21-16(26)3-2-4-17(21)27/h2-4,7-10,14-15,29H,5-6,11-12H2,1H3,(H,32,34)/t14-,15-/m0/s1
InChIKeyVAKGVNKVSMBBLE-GJZGRUSLSA-N
MW492.56 g/mol
LogP4.53
Rot. Bonds4

About N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide

N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide (PubChem CID 146345776) has the molecular formula C25H22F2N6OS and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
PubChem CID146345776
Molecular FormulaC25H22F2N6OS
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC NameN-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
SMILESCc1nc2c(N3C[C@@H]4CC[C@H]3CN4)c(NC(=O)c3ccnc(-c4c(F)cccc4F)n3)ccc2s1
InChIInChI=1S/C25H22F2N6OS/c1-13-30-22-20(35-13)8-7-18(23(22)33-12-14-5-6-15(33)11-29-14)32-25(34)19-9-10-28-24(31-19)21-16(26)3-2-4-17(21)27/h2-4,7-10,14-15,29H,5-6,11-12H2,1H3,(H,32,34)/t14-,15-/m0/s1
InChIKeyVAKGVNKVSMBBLE-GJZGRUSLSA-N
XLogP4.53
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide (CID 146345776) is N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide is Cc1nc2c(N3C[C@@H]4CC[C@H]3CN4)c(NC(=O)c3ccnc(-c4c(F)cccc4F)n3)ccc2s1.
What is the InChIKey of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is VAKGVNKVSMBBLE-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H22F2N6OS/c1-13-30-22-20(35-13)8-7-18(23(22)33-12-14-5-6-15(33)11-29-14)32-25(34)19-9-10-28-24(31-19)21-16(26)3-2-4-17(21)27/h2-4,7-10,14-15,29H,5-6,11-12H2,1H3,(H,32,34)/t14-,15-/m0/s1.
What are the key properties of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-methyl-1,3-benzothiazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 146345776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).