(2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide

C16H14F3N5OS2 — CID 36987635

IUPAC(2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3N5OS2/c1-10(14(25)20-12-6-4-11(5-7-12)16(17,18)19)27-15-21-22-23-24(15)9-13-3-2-8-26-13/h2-8,10H,9H2,1H3,(H,20,25)/t10-/m1/s1
InChIKeyQYSSKYVMFIHJRF-SNVBAGLBSA-N
MW413.45 g/mol
LogP3.92
Rot. Bonds6

About (2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide

(2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 36987635) has the molecular formula C16H14F3N5OS2 and a molecular weight of 413.45 g/mol. Its IUPAC name is (2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID36987635
Molecular FormulaC16H14F3N5OS2
Molecular Weight413.45 g/mol
Exact Mass413.06
IUPAC Name(2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3N5OS2/c1-10(14(25)20-12-6-4-11(5-7-12)16(17,18)19)27-15-21-22-23-24(15)9-13-3-2-8-26-13/h2-8,10H,9H2,1H3,(H,20,25)/t10-/m1/s1
InChIKeyQYSSKYVMFIHJRF-SNVBAGLBSA-N
XLogP3.92
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-naphthalen-2-yl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51244536
N-(3-bromophenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46649990
N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 47145688
2-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]thiophene-3-carboxamide
CID 46639630
N-[(2-fluorophenyl)methyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 86919369
(2S)-N-(4-methylphenyl)-2-phenyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 41182860
N-(2-bromo-4-methylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46639627
N-[(4-chlorophenyl)methyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51244571
(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 41229890
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 41183094
(2R)-N-(3,5-dimethylphenyl)-2-phenyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 41183093
N-[4-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]phenyl]acetamide
CID 36987490

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide (CID 36987635) is (2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide is C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is QYSSKYVMFIHJRF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14F3N5OS2/c1-10(14(25)20-12-6-4-11(5-7-12)16(17,18)19)27-15-21-22-23-24(15)9-13-3-2-8-26-13/h2-8,10H,9H2,1H3,(H,20,25)/t10-/m1/s1.
What are the key properties of (2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide?
(2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 413.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 36987635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).