3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile

C25H31F2N3OS — CID 178133338

IUPAC3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile
SMILESCC(C)(C)C1CC(CC2CC2)CN(Cc2cnc(-c3cc(C#N)ccc3OC(F)F)s2)C1
InChIInChI=1S/C25H31F2N3OS/c1-25(2,3)19-9-18(8-16-4-5-16)13-30(14-19)15-20-12-29-23(32-20)21-10-17(11-28)6-7-22(21)31-24(26)27/h6-7,10,12,16,18-19,24H,4-5,8-9,13-15H2,1-3H3
InChIKeyVBGPGRGQFIEYHX-UHFFFAOYSA-N
MW459.61 g/mol
LogP6.57
Rot. Bonds7

About 3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile

3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile (PubChem CID 178133338) has the molecular formula C25H31F2N3OS and a molecular weight of 459.61 g/mol. Its IUPAC name is 3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile
PubChem CID178133338
Molecular FormulaC25H31F2N3OS
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile
SMILESCC(C)(C)C1CC(CC2CC2)CN(Cc2cnc(-c3cc(C#N)ccc3OC(F)F)s2)C1
InChIInChI=1S/C25H31F2N3OS/c1-25(2,3)19-9-18(8-16-4-5-16)13-30(14-19)15-20-12-29-23(32-20)21-10-17(11-28)6-7-22(21)31-24(26)27/h6-7,10,12,16,18-19,24H,4-5,8-9,13-15H2,1-3H3
InChIKeyVBGPGRGQFIEYHX-UHFFFAOYSA-N
XLogP6.57
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile?
The IUPAC name of 3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile (CID 178133338) is 3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile?
The canonical SMILES for 3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile is CC(C)(C)C1CC(CC2CC2)CN(Cc2cnc(-c3cc(C#N)ccc3OC(F)F)s2)C1.
What is the InChIKey of 3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile?
The InChIKey is VBGPGRGQFIEYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3OS/c1-25(2,3)19-9-18(8-16-4-5-16)13-30(14-19)15-20-12-29-23(32-20)21-10-17(11-28)6-7-22(21)31-24(26)27/h6-7,10,12,16,18-19,24H,4-5,8-9,13-15H2,1-3H3.
What are the key properties of 3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile?
3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile has a molecular weight of 459.61 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-tert-butyl-5-(cyclopropylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 178133338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).