N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

C16H19F3N6OS — CID 121498224

IUPACN-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
SMILESCc1cccc(CCNC(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C16H19F3N6OS/c1-11-3-2-4-12(21-11)5-6-20-14(26)24-7-9-25(10-8-24)15-23-22-13(27-15)16(17,18)19/h2-4H,5-10H2,1H3,(H,20,26)
InChIKeyPVORFHMNGNMTOG-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.33
Rot. Bonds4

About N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide (PubChem CID 121498224) has the molecular formula C16H19F3N6OS and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
PubChem CID121498224
Molecular FormulaC16H19F3N6OS
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC NameN-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
SMILESCc1cccc(CCNC(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C16H19F3N6OS/c1-11-3-2-4-12(21-11)5-6-20-14(26)24-7-9-25(10-8-24)15-23-22-13(27-15)16(17,18)19/h2-4H,5-10H2,1H3,(H,20,26)
InChIKeyPVORFHMNGNMTOG-UHFFFAOYSA-N
XLogP2.33
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide (CID 121498224) is N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide is Cc1cccc(CCNC(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)n1.
What is the InChIKey of N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is PVORFHMNGNMTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6OS/c1-11-3-2-4-12(21-11)5-6-20-14(26)24-7-9-25(10-8-24)15-23-22-13(27-15)16(17,18)19/h2-4H,5-10H2,1H3,(H,20,26).
What are the key properties of N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methyl-2-pyridinyl)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 121498224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).