(1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine

C16H16ClN3S — CID 99843227

IUPAC(1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine
SMILESCc1ccc(Cl)cc1CN[C@@H](c1ncc[nH]1)c1cccs1
InChIInChI=1S/C16H16ClN3S/c1-11-4-5-13(17)9-12(11)10-20-15(14-3-2-8-21-14)16-18-6-7-19-16/h2-9,15,20H,10H2,1H3,(H,18,19)/t15-/m1/s1
InChIKeyYQRZABJCJBXTQT-OAHLLOKOSA-N
MW317.85 g/mol
LogP4.31
Rot. Bonds5

About (1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine

(1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine (PubChem CID 99843227) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is (1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine
PubChem CID99843227
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name(1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine
SMILESCc1ccc(Cl)cc1CN[C@@H](c1ncc[nH]1)c1cccs1
InChIInChI=1S/C16H16ClN3S/c1-11-4-5-13(17)9-12(11)10-20-15(14-3-2-8-21-14)16-18-6-7-19-16/h2-9,15,20H,10H2,1H3,(H,18,19)/t15-/m1/s1
InChIKeyYQRZABJCJBXTQT-OAHLLOKOSA-N
XLogP4.31
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine with MolForge

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Related Compounds

(3S)-3-[[[(R)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]thiolan-3-ol
CID 129403532
N-[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]-2-(1-methylindazol-3-yl)ethanamine
CID 129403573
N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine
CID 126778149
(1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 81399052
N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 115761561
N-[(6-chloro-1H-indol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 78968532
(2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
CID 124829892
5-chloro-2-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]amino]methyl]phenol
CID 167816344
(1R)-N-[(5-fluoro-2-methylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 105371284
5-chloro-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43109746
4-chloro-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43093280
N-[(2,6-difluoro-3-methylphenyl)-(1H-imidazol-2-yl)methyl]propan-1-amine
CID 82822556

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine?
The IUPAC name of (1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine (CID 99843227) is (1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine.
What is the SMILES notation for (1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine?
The canonical SMILES for (1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine is Cc1ccc(Cl)cc1CN[C@@H](c1ncc[nH]1)c1cccs1.
What is the InChIKey of (1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine?
The InChIKey is YQRZABJCJBXTQT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16ClN3S/c1-11-4-5-13(17)9-12(11)10-20-15(14-3-2-8-21-14)16-18-6-7-19-16/h2-9,15,20H,10H2,1H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine?
(1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine has a molecular weight of 317.85 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-chloro-2-methylphenyl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 99843227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).