N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine

C18H25N3S — CID 84588092

IUPACN-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
SMILESCC(C)Cn1ccnc1CNC1CSCCc2ccccc21
InChIInChI=1S/C18H25N3S/c1-14(2)12-21-9-8-19-18(21)11-20-17-13-22-10-7-15-5-3-4-6-16(15)17/h3-6,8-9,14,17,20H,7,10-13H2,1-2H3
InChIKeyVWKPJFGBBDOWPG-UHFFFAOYSA-N
MW315.49 g/mol
LogP3.66
Rot. Bonds5

About N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine

N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine (PubChem CID 84588092) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine.

Molecular Properties

Compound NameN-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
PubChem CID84588092
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC NameN-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
SMILESCC(C)Cn1ccnc1CNC1CSCCc2ccccc21
InChIInChI=1S/C18H25N3S/c1-14(2)12-21-9-8-19-18(21)11-20-17-13-22-10-7-15-5-3-4-6-16(15)17/h3-6,8-9,14,17,20H,7,10-13H2,1-2H3
InChIKeyVWKPJFGBBDOWPG-UHFFFAOYSA-N
XLogP3.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine with MolForge

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Related Compounds

4-piperazin-1-yl-10H-imidazo[1,2-b][2]benzazepine
CID 49864841
(1-methyl-1H-imidazol-2-yl)(phenyl)methanamine
CID 16226802
N-[2-(1-benzylimidazol-2-yl)ethyl]-1-thiophen-3-ylethanamine
CID 75382647
1-(6,11-Dihydrobenzo[c][1]benzothiepin-11-yl)imidazole
CID 4453141
N,N-Dimethyl-2-(2-methyl-1H-imidazol-1-yl)-2-phenylbutan-1-amine
CID 3062747
N-[2-(1-benzylimidazol-2-yl)ethyl]-1-thiophen-2-ylethanamine
CID 71916239
1-Methyl-4-(2-pyrrolidinylmethyl)-piperazine
CID 17999105
2-(1-methyl-1H-imidazol-2-yl)-1-phenylethan-1-amine dihydrochloride
CID 19969641
[(1-benzyl-1H-imidazol-2-yl)methyl](methyl)amine
CID 28063990
1-(4,9-dihydrothieno[2,3-c][2]benzothiepin-4-yl)-2-methyl-1H-imidazole
CID 4059873
N-[[1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 42669828
1-Methyl-4-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]piperazine
CID 44457577

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
The IUPAC name of N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine (CID 84588092) is N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine.
What is the SMILES notation for N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
The canonical SMILES for N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine is CC(C)Cn1ccnc1CNC1CSCCc2ccccc21.
What is the InChIKey of N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
The InChIKey is VWKPJFGBBDOWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S/c1-14(2)12-21-9-8-19-18(21)11-20-17-13-22-10-7-15-5-3-4-6-16(15)17/h3-6,8-9,14,17,20H,7,10-13H2,1-2H3.
What are the key properties of N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine has a molecular weight of 315.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine is sourced from PubChem (CID 84588092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).