(2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

C20H22N6OS — CID 26405231

IUPAC(2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCSc1cccc(CN2CCC[C@H]2C(=O)Nc2cccc(-n3cnnn3)c2)c1
InChIInChI=1S/C20H22N6OS/c1-28-18-8-2-5-15(11-18)13-25-10-4-9-19(25)20(27)22-16-6-3-7-17(12-16)26-14-21-23-24-26/h2-3,5-8,11-12,14,19H,4,9-10,13H2,1H3,(H,22,27)/t19-/m0/s1
InChIKeyBSONDTSBSVEYKE-IBGZPJMESA-N
MW394.50 g/mol
LogP2.99
Rot. Bonds6

About (2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

(2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 26405231) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is (2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID26405231
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name(2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCSc1cccc(CN2CCC[C@H]2C(=O)Nc2cccc(-n3cnnn3)c2)c1
InChIInChI=1S/C20H22N6OS/c1-28-18-8-2-5-15(11-18)13-25-10-4-9-19(25)20(27)22-16-6-3-7-17(12-16)26-14-21-23-24-26/h2-3,5-8,11-12,14,19H,4,9-10,13H2,1H3,(H,22,27)/t19-/m0/s1
InChIKeyBSONDTSBSVEYKE-IBGZPJMESA-N
XLogP2.99
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[(4-methylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 26409028
1-[(3,5-difluorophenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 45246019
(2S)-1-(3-methylbutyl)-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 25280698
1-[(3-methylsulfanylphenyl)methyl]-N-(3-pyrazol-1-ylphenyl)piperidine-3-carboxamide
CID 24793047
(2R)-N-(3-pyrazol-1-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 42292661
3-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 97337283
1-(pyridin-4-ylmethyl)-N-[3-(tetrazol-1-yl)phenyl]piperidine-3-carboxamide
CID 45233242
methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate
CID 25448202
1-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 45243408
N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
CID 43702817
(2S)-1-(2-pyridin-3-yloxyacetyl)-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 72862821
(2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 95786825

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide (CID 26405231) is (2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide is CSc1cccc(CN2CCC[C@H]2C(=O)Nc2cccc(-n3cnnn3)c2)c1.
What is the InChIKey of (2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is BSONDTSBSVEYKE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N6OS/c1-28-18-8-2-5-15(11-18)13-25-10-4-9-19(25)20(27)22-16-6-3-7-17(12-16)26-14-21-23-24-26/h2-3,5-8,11-12,14,19H,4,9-10,13H2,1H3,(H,22,27)/t19-/m0/s1.
What are the key properties of (2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 26405231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).