(3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C13H19F3N4OS — CID 97328901

IUPAC(3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCc1ncsc1CNC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1
InChIInChI=1S/C13H19F3N4OS/c1-9-6-19(3-4-20(9)7-13(14,15)16)12(21)17-5-11-10(2)18-8-22-11/h8-9H,3-7H2,1-2H3,(H,17,21)/t9-/m0/s1
InChIKeyAGFBZWIBZVWRET-VIFPVBQESA-N
MW336.38 g/mol
LogP2.23
Rot. Bonds3

About (3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

(3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 97328901) has the molecular formula C13H19F3N4OS and a molecular weight of 336.38 g/mol. Its IUPAC name is (3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID97328901
Molecular FormulaC13H19F3N4OS
Molecular Weight336.38 g/mol
Exact Mass336.12
IUPAC Name(3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCc1ncsc1CNC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1
InChIInChI=1S/C13H19F3N4OS/c1-9-6-19(3-4-20(9)7-13(14,15)16)12(21)17-5-11-10(2)18-8-22-11/h8-9H,3-7H2,1-2H3,(H,17,21)/t9-/m0/s1
InChIKeyAGFBZWIBZVWRET-VIFPVBQESA-N
XLogP2.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of (3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 97328901) is (3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is Cc1ncsc1CNC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1.
What is the InChIKey of (3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is AGFBZWIBZVWRET-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19F3N4OS/c1-9-6-19(3-4-20(9)7-13(14,15)16)12(21)17-5-11-10(2)18-8-22-11/h8-9H,3-7H2,1-2H3,(H,17,21)/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
(3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 336.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 97328901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).