2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide

C20H21FN6OS — CID 9380486

IUPAC2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1cc(NC(=O)CSc2nnnn2-c2cccc(F)c2)ccc1N1CCCC1
InChIInChI=1S/C20H21FN6OS/c1-14-11-16(7-8-18(14)26-9-2-3-10-26)22-19(28)13-29-20-23-24-25-27(20)17-6-4-5-15(21)12-17/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,22,28)
InChIKeyBNVHJDDKDMVOBW-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.44
Rot. Bonds6

About 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide

2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 9380486) has the molecular formula C20H21FN6OS and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID9380486
Molecular FormulaC20H21FN6OS
Molecular Weight412.49 g/mol
Exact Mass412.15
IUPAC Name2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1cc(NC(=O)CSc2nnnn2-c2cccc(F)c2)ccc1N1CCCC1
InChIInChI=1S/C20H21FN6OS/c1-14-11-16(7-8-18(14)26-9-2-3-10-26)22-19(28)13-29-20-23-24-25-27(20)17-6-4-5-15(21)12-17/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,22,28)
InChIKeyBNVHJDDKDMVOBW-UHFFFAOYSA-N
XLogP3.44
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 7562846
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7225097
N-(3-chloro-4-methylphenyl)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 8858057
N-(9-ethylcarbazol-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 44825224
propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 7563027
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 7661482
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 3570863
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 51088887
N-cyclohexyl-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449761
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16571494
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40744437

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide (CID 9380486) is 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide is Cc1cc(NC(=O)CSc2nnnn2-c2cccc(F)c2)ccc1N1CCCC1.
What is the InChIKey of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is BNVHJDDKDMVOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6OS/c1-14-11-16(7-8-18(14)26-9-2-3-10-26)22-19(28)13-29-20-23-24-25-27(20)17-6-4-5-15(21)12-17/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,22,28).
What are the key properties of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 9380486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).