(1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

C17H22N6S — CID 94177727

IUPAC(1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)[C@@H](CNCc1nnnn1Cc1ccccc1)c1cccs1
InChIInChI=1S/C17H22N6S/c1-22(2)15(16-9-6-10-24-16)11-18-12-17-19-20-21-23(17)13-14-7-4-3-5-8-14/h3-10,15,18H,11-13H2,1-2H3/t15-/m0/s1
InChIKeyRFOAUIDHHAEPPM-HNNXBMFYSA-N
MW342.47 g/mol
LogP2.18
Rot. Bonds8

About (1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

(1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 94177727) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is (1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
PubChem CID94177727
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name(1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)[C@@H](CNCc1nnnn1Cc1ccccc1)c1cccs1
InChIInChI=1S/C17H22N6S/c1-22(2)15(16-9-6-10-24-16)11-18-12-17-19-20-21-23(17)13-14-7-4-3-5-8-14/h3-10,15,18H,11-13H2,1-2H3/t15-/m0/s1
InChIKeyRFOAUIDHHAEPPM-HNNXBMFYSA-N
XLogP2.18
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine with MolForge

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Related Compounds

N,N-dimethyl-N'-(1,3-thiazol-2-ylmethyl)-1-thiophen-2-ylethane-1,2-diamine
CID 55208645
N,N-dimethyl-N'-[(1-propylimidazol-2-yl)methyl]-1-thiophen-2-ylethane-1,2-diamine
CID 62957529
N,N-dimethyl-N'-(1,3-thiazol-5-ylmethyl)-1-thiophen-2-ylethane-1,2-diamine
CID 62760162
N-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62736140
(1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 9453083
(1S)-N,N-dimethyl-1-thiophen-2-yl-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 94514889
(1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 94823154
N'-[(4-chlorothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 79420563
4-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]benzene-1,2-diol
CID 43182622
N'-[(3-cyclopropylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 79970542
N'-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 79578963
3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol
CID 78959189

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of (1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (CID 94177727) is (1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for (1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for (1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is CN(C)[C@@H](CNCc1nnnn1Cc1ccccc1)c1cccs1.
What is the InChIKey of (1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is RFOAUIDHHAEPPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N6S/c1-22(2)15(16-9-6-10-24-16)11-18-12-17-19-20-21-23(17)13-14-7-4-3-5-8-14/h3-10,15,18H,11-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
(1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 342.47 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[(1-benzyltetrazol-5-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 94177727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).