N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide

C16H22N4OS — CID 124962322

IUPACN-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide
SMILESCc1ccc(CC(=O)NCc2cnc([C@H]3CCN(C)C3)[nH]2)s1
InChIInChI=1S/C16H22N4OS/c1-11-3-4-14(22-11)7-15(21)17-8-13-9-18-16(19-13)12-5-6-20(2)10-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeyHIBDPCIJNHIGPR-LBPRGKRZSA-N
MW318.45 g/mol
LogP2.06
Rot. Bonds5

About N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide

N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide (PubChem CID 124962322) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide
PubChem CID124962322
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC NameN-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide
SMILESCc1ccc(CC(=O)NCc2cnc([C@H]3CCN(C)C3)[nH]2)s1
InChIInChI=1S/C16H22N4OS/c1-11-3-4-14(22-11)7-15(21)17-8-13-9-18-16(19-13)12-5-6-20(2)10-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeyHIBDPCIJNHIGPR-LBPRGKRZSA-N
XLogP2.06
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide?
The IUPAC name of N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide (CID 124962322) is N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide.
What is the SMILES notation for N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide?
The canonical SMILES for N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide is Cc1ccc(CC(=O)NCc2cnc([C@H]3CCN(C)C3)[nH]2)s1.
What is the InChIKey of N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide?
The InChIKey is HIBDPCIJNHIGPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-3-4-14(22-11)7-15(21)17-8-13-9-18-16(19-13)12-5-6-20(2)10-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,21)(H,18,19)/t12-/m0/s1.
What are the key properties of N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide?
N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide has a molecular weight of 318.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3S)-1-methylpyrrolidin-3-yl]-1H-imidazol-5-yl]methyl]-2-(5-methylthiophen-2-yl)acetamide is sourced from PubChem (CID 124962322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).