N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide

C26H33F3N4OS — CID 137371209

IUPACN-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCSCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C26H33F3N4OS/c1-2-24(34)33(23-10-6-9-22(30-23)26(27,28)29)20-25(11-17-35-18-12-25)32-15-13-31(14-16-32)19-21-7-4-3-5-8-21/h3-10H,2,11-20H2,1H3
InChIKeyVORGVVJIDSUOPP-UHFFFAOYSA-N
MW506.64 g/mol
LogP4.93
Rot. Bonds7

About N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide

N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 137371209) has the molecular formula C26H33F3N4OS and a molecular weight of 506.64 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID137371209
Molecular FormulaC26H33F3N4OS
Molecular Weight506.64 g/mol
Exact Mass506.23
IUPAC NameN-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCSCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C26H33F3N4OS/c1-2-24(34)33(23-10-6-9-22(30-23)26(27,28)29)20-25(11-17-35-18-12-25)32-15-13-31(14-16-32)19-21-7-4-3-5-8-21/h3-10H,2,11-20H2,1H3
InChIKeyVORGVVJIDSUOPP-UHFFFAOYSA-N
XLogP4.93
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (CID 137371209) is N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCSCC1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is VORGVVJIDSUOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4OS/c1-2-24(34)33(23-10-6-9-22(30-23)26(27,28)29)20-25(11-17-35-18-12-25)32-15-13-31(14-16-32)19-21-7-4-3-5-8-21/h3-10H,2,11-20H2,1H3.
What are the key properties of N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 506.64 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-1-yl)thian-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 137371209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).