1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide

C21H21FN6O2S — CID 36636052

IUPAC1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)CSc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C21H21FN6O2S/c22-16-5-4-8-18(13-16)28-21(24-25-26-28)31-14-19(29)27-11-9-15(10-12-27)20(30)23-17-6-2-1-3-7-17/h1-8,13,15H,9-12,14H2,(H,23,30)
InChIKeyDRQADRMJYXKVTI-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.77
Rot. Bonds6

About 1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide

1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 36636052) has the molecular formula C21H21FN6O2S and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide
PubChem CID36636052
Molecular FormulaC21H21FN6O2S
Molecular Weight440.50 g/mol
Exact Mass440.14
IUPAC Name1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)CSc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C21H21FN6O2S/c22-16-5-4-8-18(13-16)28-21(24-25-26-28)31-14-19(29)27-11-9-15(10-12-27)20(30)23-17-6-2-1-3-7-17/h1-8,13,15H,9-12,14H2,(H,23,30)
InChIKeyDRQADRMJYXKVTI-UHFFFAOYSA-N
XLogP2.77
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17456020
N-(3-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 7562846
N-cyclohexyl-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449761
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 41214012
1-(2-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562916
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 8002425
1-(3-fluorobenzoyl)-N-phenylpiperidine-4-carboxamide
CID 17223576
1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2198213
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 9380486
N-phenyl-1-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
CID 42041834
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
N-[3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 46572586

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide (CID 36636052) is 1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide is O=C(Nc1ccccc1)C1CCN(C(=O)CSc2nnnn2-c2cccc(F)c2)CC1.
What is the InChIKey of 1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is DRQADRMJYXKVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2S/c22-16-5-4-8-18(13-16)28-21(24-25-26-28)31-14-19(29)27-11-9-15(10-12-27)20(30)23-17-6-2-1-3-7-17/h1-8,13,15H,9-12,14H2,(H,23,30).
What are the key properties of 1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide?
1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 36636052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).