N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C21H23N5OS — CID 40810762

IUPACN-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C21H23N5OS/c27-20(18-8-6-17(7-9-18)14-28-21-22-15-23-25-21)24-19-10-11-26(13-19)12-16-4-2-1-3-5-16/h1-9,15,19H,10-14H2,(H,24,27)(H,22,23,25)/t19-/m1/s1
InChIKeyUJQDMJVKMBPEQM-LJQANCHMSA-N
MW393.52 g/mol
LogP3.10
Rot. Bonds7

About N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 40810762) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID40810762
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C21H23N5OS/c27-20(18-8-6-17(7-9-18)14-28-21-22-15-23-25-21)24-19-10-11-26(13-19)12-16-4-2-1-3-5-16/h1-9,15,19H,10-14H2,(H,24,27)(H,22,23,25)/t19-/m1/s1
InChIKeyUJQDMJVKMBPEQM-LJQANCHMSA-N
XLogP3.10
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 86966207
(2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 124504963
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[(R)-methylsulfinyl]benzamide
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(3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
CID 100777293
N-(1-benzylpyrrolidin-3-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17436953
N-(1-benzylpyrrolidin-3-yl)-4-(difluoromethylsulfonyl)benzamide
CID 42907504
N-(3-methylpiperidin-4-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
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N-(1-benzylpiperidin-4-yl)-4-propan-2-ylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 40810762) is N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is UJQDMJVKMBPEQM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N5OS/c27-20(18-8-6-17(7-9-18)14-28-21-22-15-23-25-21)24-19-10-11-26(13-19)12-16-4-2-1-3-5-16/h1-9,15,19H,10-14H2,(H,24,27)(H,22,23,25)/t19-/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 393.52 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 40810762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).