(2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide

C16H22N4O2S — CID 124829892

IUPAC(2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@H](CN[C@@H](c2ncc[nH]2)c2cccs2)O1
InChIInChI=1S/C16H22N4O2S/c1-20(2)16(21)12-6-5-11(22-12)10-19-14(13-4-3-9-23-13)15-17-7-8-18-15/h3-4,7-9,11-12,14,19H,5-6,10H2,1-2H3,(H,17,18)/t11-,12+,14-/m1/s1
InChIKeyPNFABKFASROFOL-MBNYWOFBSA-N
MW334.44 g/mol
LogP1.79
Rot. Bonds6

About (2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide

(2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide (PubChem CID 124829892) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is (2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
PubChem CID124829892
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name(2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@H](CN[C@@H](c2ncc[nH]2)c2cccs2)O1
InChIInChI=1S/C16H22N4O2S/c1-20(2)16(21)12-6-5-11(22-12)10-19-14(13-4-3-9-23-13)15-17-7-8-18-15/h3-4,7-9,11-12,14,19H,5-6,10H2,1-2H3,(H,17,18)/t11-,12+,14-/m1/s1
InChIKeyPNFABKFASROFOL-MBNYWOFBSA-N
XLogP1.79
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-5-[(1-thiophen-2-ylethylamino)methyl]oxolane-2-carboxamide
CID 75483143
N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine
CID 126778149
5-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]oxolane-2-carboxylic acid
CID 103244684
(2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
CID 129429860
(3S)-3-[[[(R)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]thiolan-3-ol
CID 129403532
(1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine
CID 99843227
5-[[(2-amino-2-thiophen-2-ylacetyl)amino]methyl]oxolane-2-carboxylic acid
CID 115287506
N-[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]-2-(1-methylindazol-3-yl)ethanamine
CID 129403573
(2S,5R)-5-(aminomethyl)-N-(1-thiophen-2-ylethyl)oxolane-2-carboxamide
CID 120784156
5-(aminomethyl)-N-[(1R)-1-thiophen-2-ylethyl]oxolane-2-carboxamide
CID 81407924
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride
CID 120784713
5-[[[(2R)-2-aminopropanoyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide;hydrochloride
CID 120874053

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide (CID 124829892) is (2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide is CN(C)C(=O)[C@@H]1CC[C@H](CN[C@@H](c2ncc[nH]2)c2cccs2)O1.
What is the InChIKey of (2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide?
The InChIKey is PNFABKFASROFOL-MBNYWOFBSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-20(2)16(21)12-6-5-11(22-12)10-19-14(13-4-3-9-23-13)15-17-7-8-18-15/h3-4,7-9,11-12,14,19H,5-6,10H2,1-2H3,(H,17,18)/t11-,12+,14-/m1/s1.
What are the key properties of (2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide?
(2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide is sourced from PubChem (CID 124829892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).