2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

C36H37N5OS — CID 135176354

IUPAC2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)C(C)(C)N(C)CC3)c1C
InChIInChI=1S/C36H37N5OS/c1-22-26(27-11-9-13-29(23(27)2)35-39-30-14-17-40(5)36(3,4)33(30)43-35)10-8-12-28(22)34-38-31-19-24(21-41-15-6-7-16-41)18-25(20-37)32(31)42-34/h8-13,18-19H,6-7,14-17,21H2,1-5H3
InChIKeyQSXNZDINQXSWJK-UHFFFAOYSA-N
MW587.79 g/mol
LogP8.09
Rot. Bonds5

About 2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 135176354) has the molecular formula C36H37N5OS and a molecular weight of 587.79 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
PubChem CID135176354
Molecular FormulaC36H37N5OS
Molecular Weight587.79 g/mol
Exact Mass587.27
IUPAC Name2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)C(C)(C)N(C)CC3)c1C
InChIInChI=1S/C36H37N5OS/c1-22-26(27-11-9-13-29(23(27)2)35-39-30-14-17-40(5)36(3,4)33(30)43-35)10-8-12-28(22)34-38-31-19-24(21-41-15-6-7-16-41)18-25(20-37)32(31)42-34/h8-13,18-19H,6-7,14-17,21H2,1-5H3
InChIKeyQSXNZDINQXSWJK-UHFFFAOYSA-N
XLogP8.09
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.79
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (CID 135176354) is 2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is Cc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)C(C)(C)N(C)CC3)c1C.
What is the InChIKey of 2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The InChIKey is QSXNZDINQXSWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5OS/c1-22-26(27-11-9-13-29(23(27)2)35-39-30-14-17-40(5)36(3,4)33(30)43-35)10-8-12-28(22)34-38-31-19-24(21-41-15-6-7-16-41)18-25(20-37)32(31)42-34/h8-13,18-19H,6-7,14-17,21H2,1-5H3.
What are the key properties of 2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 587.79 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 135176354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).