(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

C24H23F3N4OS — CID 71603188

IUPAC(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESCc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)c(-c2ccccc2)s1
InChIInChI=1S/C24H23F3N4OS/c1-15-30-20(21(33-15)16-5-3-2-4-6-16)22(32)31-14-23(9-10-23)11-18(31)13-29-19-8-7-17(12-28-19)24(25,26)27/h2-8,12,18H,9-11,13-14H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyIKQMQSFNINGJEH-SFHVURJKSA-N
MW472.54 g/mol
LogP5.64
Rot. Bonds5

About (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (PubChem CID 71603188) has the molecular formula C24H23F3N4OS and a molecular weight of 472.54 g/mol. Its IUPAC name is (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
PubChem CID71603188
Molecular FormulaC24H23F3N4OS
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Name(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESCc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)c(-c2ccccc2)s1
InChIInChI=1S/C24H23F3N4OS/c1-15-30-20(21(33-15)16-5-3-2-4-6-16)22(32)31-14-23(9-10-23)11-18(31)13-29-19-8-7-17(12-28-19)24(25,26)27/h2-8,12,18H,9-11,13-14H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyIKQMQSFNINGJEH-SFHVURJKSA-N
XLogP5.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The IUPAC name of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (CID 71603188) is (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.
What is the SMILES notation for (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The canonical SMILES for (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is Cc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)c(-c2ccccc2)s1.
What is the InChIKey of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The InChIKey is IKQMQSFNINGJEH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23F3N4OS/c1-15-30-20(21(33-15)16-5-3-2-4-6-16)22(32)31-14-23(9-10-23)11-18(31)13-29-19-8-7-17(12-28-19)24(25,26)27/h2-8,12,18H,9-11,13-14H2,1H3,(H,28,29)/t18-/m0/s1.
What are the key properties of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone has a molecular weight of 472.54 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is sourced from PubChem (CID 71603188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).