[5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

C12H17F3N4OS — CID 80619107

IUPAC[5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCCCNc1nnc(C(=O)N2CCCC(C(F)(F)F)C2)s1
InChIInChI=1S/C12H17F3N4OS/c1-2-5-16-11-18-17-9(21-11)10(20)19-6-3-4-8(7-19)12(13,14)15/h8H,2-7H2,1H3,(H,16,18)
InChIKeySZTAZNSEZCQACS-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.77
Rot. Bonds4

About [5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

[5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 80619107) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is [5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID80619107
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name[5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCCCNc1nnc(C(=O)N2CCCC(C(F)(F)F)C2)s1
InChIInChI=1S/C12H17F3N4OS/c1-2-5-16-11-18-17-9(21-11)10(20)19-6-3-4-8(7-19)12(13,14)15/h8H,2-7H2,1H3,(H,16,18)
InChIKeySZTAZNSEZCQACS-UHFFFAOYSA-N
XLogP2.77
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 80619107) is [5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is CCCNc1nnc(C(=O)N2CCCC(C(F)(F)F)C2)s1.
What is the InChIKey of [5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is SZTAZNSEZCQACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c1-2-5-16-11-18-17-9(21-11)10(20)19-6-3-4-8(7-19)12(13,14)15/h8H,2-7H2,1H3,(H,16,18).
What are the key properties of [5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
[5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 322.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(propylamino)-1,3,4-thiadiazol-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 80619107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).