[3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol

C30H37N3O3S — CID 130214624

IUPAC[3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol
SMILESCc1ccc(OCc2ccc(CN3CCOCC3)cc2C)c(-c2csc(N3CCC4(CO)CC4C3)n2)c1
InChIInChI=1S/C30H37N3O3S/c1-21-3-6-28(36-18-24-5-4-23(14-22(24)2)16-32-9-11-35-12-10-32)26(13-21)27-19-37-29(31-27)33-8-7-30(20-34)15-25(30)17-33/h3-6,13-14,19,25,34H,7-12,15-18,20H2,1-2H3
InChIKeyXRPMSTIZVUJDLC-UHFFFAOYSA-N
MW519.71 g/mol
LogP5.05
Rot. Bonds8

About [3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol

[3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol (PubChem CID 130214624) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is [3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol.

Molecular Properties

Compound Name[3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol
PubChem CID130214624
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Name[3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol
SMILESCc1ccc(OCc2ccc(CN3CCOCC3)cc2C)c(-c2csc(N3CCC4(CO)CC4C3)n2)c1
InChIInChI=1S/C30H37N3O3S/c1-21-3-6-28(36-18-24-5-4-23(14-22(24)2)16-32-9-11-35-12-10-32)26(13-21)27-19-37-29(31-27)33-8-7-30(20-34)15-25(30)17-33/h3-6,13-14,19,25,34H,7-12,15-18,20H2,1-2H3
InChIKeyXRPMSTIZVUJDLC-UHFFFAOYSA-N
XLogP5.05
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol?
The IUPAC name of [3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol (CID 130214624) is [3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol.
What is the SMILES notation for [3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol?
The canonical SMILES for [3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol is Cc1ccc(OCc2ccc(CN3CCOCC3)cc2C)c(-c2csc(N3CCC4(CO)CC4C3)n2)c1.
What is the InChIKey of [3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol?
The InChIKey is XRPMSTIZVUJDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-21-3-6-28(36-18-24-5-4-23(14-22(24)2)16-32-9-11-35-12-10-32)26(13-21)27-19-37-29(31-27)33-8-7-30(20-34)15-25(30)17-33/h3-6,13-14,19,25,34H,7-12,15-18,20H2,1-2H3.
What are the key properties of [3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol?
[3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol has a molecular weight of 519.71 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol is sourced from PubChem (CID 130214624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).