3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

C16H21N5S — CID 16676839

IUPAC3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCc1ccc(CN(CCCn2ccnc2)Cc2cnc[nH]2)s1
InChIInChI=1S/C16H21N5S/c1-14-3-4-16(22-14)11-21(10-15-9-18-12-19-15)7-2-6-20-8-5-17-13-20/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,18,19)
InChIKeyWRLCRKLWLQJPLD-UHFFFAOYSA-N
MW315.45 g/mol
LogP3.07
Rot. Bonds8

About 3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 16676839) has the molecular formula C16H21N5S and a molecular weight of 315.45 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID16676839
Molecular FormulaC16H21N5S
Molecular Weight315.45 g/mol
Exact Mass315.15
IUPAC Name3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCc1ccc(CN(CCCn2ccnc2)Cc2cnc[nH]2)s1
InChIInChI=1S/C16H21N5S/c1-14-3-4-16(22-14)11-21(10-15-9-18-12-19-15)7-2-6-20-8-5-17-13-20/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,18,19)
InChIKeyWRLCRKLWLQJPLD-UHFFFAOYSA-N
XLogP3.07
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(thiophen-2-yl)methyl]-1H-imidazole hydrochloride
CID 49861211
4-(2-Thienyl)-1H-imidazole
CID 11423685
5-[(5-methylthiophen-2-yl)methyl]-1H-imidazole;hydrochloride
CID 49861210
1-(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 71929153
US9096589, 5,7-Dimethyl-2-[2-(4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-imidazo[1,2-a]pyrimidine
CID 53251471
US9669029, 33 5-Methyl-2-[2-(4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 134128138
2-(2-Thienylmethyl)histamine
CID 10058864
2-(2-Thienyl)histamine
CID 11819933
3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]-N-(thiophen-2-ylmethyl)propan-1-amine
CID 16676786
3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 46962093
N'-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 46984947
1-(2-methyl-1H-imidazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)methanamine
CID 46995027

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (CID 16676839) is 3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is Cc1ccc(CN(CCCn2ccnc2)Cc2cnc[nH]2)s1.
What is the InChIKey of 3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is WRLCRKLWLQJPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S/c1-14-3-4-16(22-14)11-21(10-15-9-18-12-19-15)7-2-6-20-8-5-17-13-20/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,18,19).
What are the key properties of 3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 315.45 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 16676839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).