N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C17H22N4OS2 — CID 125155135

IUPACN-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC[C@H]2CCN(Cc3ccccc3)C2)s1
InChIInChI=1S/C17H22N4OS2/c1-13-19-20-17(24-13)23-12-16(22)18-9-15-7-8-21(11-15)10-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeyGFYUDSMCCJLJNW-OAHLLOKOSA-N
MW362.52 g/mol
LogP2.58
Rot. Bonds7

About N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 125155135) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID125155135
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC NameN-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC[C@H]2CCN(Cc3ccccc3)C2)s1
InChIInChI=1S/C17H22N4OS2/c1-13-19-20-17(24-13)23-12-16(22)18-9-15-7-8-21(11-15)10-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeyGFYUDSMCCJLJNW-OAHLLOKOSA-N
XLogP2.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100
2-amino-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]acetamide
CID 96553008
2-amino-N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]acetamide
CID 96553009
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]acetamide
CID 66565184
(1-benzylpyrrolidin-3-yl)methylurea
CID 119030980
N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide
CID 118788894
2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 24576237
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 46983824
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55652148
N-(1-benzylpyrrolidin-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18202307
N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 124514796
N-[(4-benzylmorpholin-2-yl)methyl]-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24558747

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 125155135) is N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)NC[C@H]2CCN(Cc3ccccc3)C2)s1.
What is the InChIKey of N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is GFYUDSMCCJLJNW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-13-19-20-17(24-13)23-12-16(22)18-9-15-7-8-21(11-15)10-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,22)/t15-/m1/s1.
What are the key properties of N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 362.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 125155135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).