4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine

C17H21N3S — CID 175248383

IUPAC4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine
SMILESCCNC1=CCC(NCC)(c2nc3ccccc3s2)C=C1
InChIInChI=1S/C17H21N3S/c1-3-18-13-9-11-17(12-10-13,19-4-2)16-20-14-7-5-6-8-15(14)21-16/h5-11,18-19H,3-4,12H2,1-2H3
InChIKeyNTJWUTUXKKVWBY-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.55
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine

4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine (PubChem CID 175248383) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine
PubChem CID175248383
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine
SMILESCCNC1=CCC(NCC)(c2nc3ccccc3s2)C=C1
InChIInChI=1S/C17H21N3S/c1-3-18-13-9-11-17(12-10-13,19-4-2)16-20-14-7-5-6-8-15(14)21-16/h5-11,18-19H,3-4,12H2,1-2H3
InChIKeyNTJWUTUXKKVWBY-UHFFFAOYSA-N
XLogP3.55
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine with MolForge

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Related Compounds

4-[2-[1,4-bis(ethylamino)cyclohexa-2,4-dien-1-yl]-5-(2-chlorophenyl)-1,3-oxazol-4-yl]-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-diamine
CID 174365145
4-(1,3-benzothiazol-2-yl)-N-ethylaniline
CID 83380375
methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 154684150
1-(1,3-benzothiazol-2-yl)-4-methylidenecyclohexa-2,5-dien-1-ol
CID 58759766
O-[[1-(1,3-benzothiazol-2-yl)cyclopropyl]methyl]hydroxylamine
CID 165437924
5-(1,3-benzothiazol-2-ylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 79819322
3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride
CID 134128343
2-[1-(trifluoromethyl)cyclopropyl]-1,3-benzothiazole
CID 166636791
6-(1,3-benzothiazol-2-ylmethyl)-N-ethylpyridin-2-amine
CID 79818277
ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
CID 79480839
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 47446323

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine (CID 175248383) is 4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine is CCNC1=CCC(NCC)(c2nc3ccccc3s2)C=C1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine?
The InChIKey is NTJWUTUXKKVWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-3-18-13-9-11-17(12-10-13,19-4-2)16-20-14-7-5-6-8-15(14)21-16/h5-11,18-19H,3-4,12H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine?
4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine has a molecular weight of 299.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-N,4-N-diethylcyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 175248383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).