N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C12H19F3N4S — CID 106643123

IUPACN-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)N(CC1CCCNC1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H19F3N4S/c1-8(2)19(7-9-4-3-5-16-6-9)11-18-17-10(20-11)12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyPXEBITMTDRHSMN-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.77
Rot. Bonds4

About N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106643123) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID106643123
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC NameN-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)N(CC1CCCNC1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H19F3N4S/c1-8(2)19(7-9-4-3-5-16-6-9)11-18-17-10(20-11)12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyPXEBITMTDRHSMN-UHFFFAOYSA-N
XLogP2.77
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 106643123) is N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(C)N(CC1CCCNC1)c1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PXEBITMTDRHSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-8(2)19(7-9-4-3-5-16-6-9)11-18-17-10(20-11)12(13,14)15/h8-9,16H,3-7H2,1-2H3.
What are the key properties of N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 308.37 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 N-(piperidin-3-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106643123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).