(2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol

C21H26F3N5OS — CID 71085457

IUPAC(2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
SMILESCCCCCCn1cc(-c2ccc(-c3nnc([C@@](C)(N)CO)s3)cc2C(F)(F)F)cn1
InChIInChI=1S/C21H26F3N5OS/c1-3-4-5-6-9-29-12-15(11-26-29)16-8-7-14(10-17(16)21(22,23)24)18-27-28-19(31-18)20(2,25)13-30/h7-8,10-12,30H,3-6,9,13,25H2,1-2H3/t20-/m0/s1
InChIKeyVUFZZQJOXPRIQZ-FQEVSTJZSA-N
MW453.53 g/mol
LogP4.83
Rot. Bonds9

About (2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol

(2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (PubChem CID 71085457) has the molecular formula C21H26F3N5OS and a molecular weight of 453.53 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
PubChem CID71085457
Molecular FormulaC21H26F3N5OS
Molecular Weight453.53 g/mol
Exact Mass453.18
IUPAC Name(2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
SMILESCCCCCCn1cc(-c2ccc(-c3nnc([C@@](C)(N)CO)s3)cc2C(F)(F)F)cn1
InChIInChI=1S/C21H26F3N5OS/c1-3-4-5-6-9-29-12-15(11-26-29)16-8-7-14(10-17(16)21(22,23)24)18-27-28-19(31-18)20(2,25)13-30/h7-8,10-12,30H,3-6,9,13,25H2,1-2H3/t20-/m0/s1
InChIKeyVUFZZQJOXPRIQZ-FQEVSTJZSA-N
XLogP4.83
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (CID 71085457) is (2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is CCCCCCn1cc(-c2ccc(-c3nnc([C@@](C)(N)CO)s3)cc2C(F)(F)F)cn1.
What is the InChIKey of (2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The InChIKey is VUFZZQJOXPRIQZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26F3N5OS/c1-3-4-5-6-9-29-12-15(11-26-29)16-8-7-14(10-17(16)21(22,23)24)18-27-28-19(31-18)20(2,25)13-30/h7-8,10-12,30H,3-6,9,13,25H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
(2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol has a molecular weight of 453.53 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is sourced from PubChem (CID 71085457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).