(3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

C25H32F3N3O3S — CID 66548535

IUPAC(3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCc1cnc(C2CN(CC(F)(F)F)CC3(CCN(C(=O)c4ccc(OC(C)C)c(C)c4)CC3)O2)s1
InChIInChI=1S/C25H32F3N3O3S/c1-16(2)33-20-6-5-19(11-17(20)3)23(32)31-9-7-24(8-10-31)14-30(15-25(26,27)28)13-21(34-24)22-29-12-18(4)35-22/h5-6,11-12,16,21H,7-10,13-15H2,1-4H3
InChIKeyHBVYTMZKLOSCJJ-UHFFFAOYSA-N
MW511.61 g/mol
LogP5.16
Rot. Bonds5

About (3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

(3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (PubChem CID 66548535) has the molecular formula C25H32F3N3O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is (3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
PubChem CID66548535
Molecular FormulaC25H32F3N3O3S
Molecular Weight511.61 g/mol
Exact Mass511.21
IUPAC Name(3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCc1cnc(C2CN(CC(F)(F)F)CC3(CCN(C(=O)c4ccc(OC(C)C)c(C)c4)CC3)O2)s1
InChIInChI=1S/C25H32F3N3O3S/c1-16(2)33-20-6-5-19(11-17(20)3)23(32)31-9-7-24(8-10-31)14-30(15-25(26,27)28)13-21(34-24)22-29-12-18(4)35-22/h5-6,11-12,16,21H,7-10,13-15H2,1-4H3
InChIKeyHBVYTMZKLOSCJJ-UHFFFAOYSA-N
XLogP5.16
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-methoxy-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 70906347
[4-(2,2-difluoropropyl)-2-(methoxymethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70906456
[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
CID 158525654
[4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70872873
[4-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126740950
[2-(methoxymethyl)-4-(3-methoxypropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70906365
(4-benzyl-2-ethenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 86672478
[4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone
CID 66546241
(4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 70906276
(3-chloro-4-propan-2-yloxyphenyl)-[4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 66546242
[4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone
CID 89088387
[(2R,4R)-4-ethoxy-2-(1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741020

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (CID 66548535) is (3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is Cc1cnc(C2CN(CC(F)(F)F)CC3(CCN(C(=O)c4ccc(OC(C)C)c(C)c4)CC3)O2)s1.
What is the InChIKey of (3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is HBVYTMZKLOSCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O3S/c1-16(2)33-20-6-5-19(11-17(20)3)23(32)31-9-7-24(8-10-31)14-30(15-25(26,27)28)13-21(34-24)22-29-12-18(4)35-22/h5-6,11-12,16,21H,7-10,13-15H2,1-4H3.
What are the key properties of (3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
(3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 511.61 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 66548535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).