N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine

C27H34N2S — CID 146385117

IUPACN-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine
SMILESC=C(C)c1ccc(N(C2=CCCCC=C2)c2nc3c(s2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C27H34N2S/c1-19(2)20-13-15-22(16-14-20)29(21-11-9-7-8-10-12-21)25-28-23-24(30-25)27(5,6)18-17-26(23,3)4/h9,11-16H,1,7-8,10,17-18H2,2-6H3
InChIKeyWYMSTLOYKKROCF-UHFFFAOYSA-N
MW418.65 g/mol
LogP8.29
Rot. Bonds4

About N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine

N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine (PubChem CID 146385117) has the molecular formula C27H34N2S and a molecular weight of 418.65 g/mol. Its IUPAC name is N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine
PubChem CID146385117
Molecular FormulaC27H34N2S
Molecular Weight418.65 g/mol
Exact Mass418.24
IUPAC NameN-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine
SMILESC=C(C)c1ccc(N(C2=CCCCC=C2)c2nc3c(s2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C27H34N2S/c1-19(2)20-13-15-22(16-14-20)29(21-11-9-7-8-10-12-21)25-28-23-24(30-25)27(5,6)18-17-26(23,3)4/h9,11-16H,1,7-8,10,17-18H2,2-6H3
InChIKeyWYMSTLOYKKROCF-UHFFFAOYSA-N
XLogP8.29
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.65
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

(4,5,6,7-Tetrahydro-benzothiazol-2-yl)-m-tolyl-amine
CID 785211
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 822611
(5R,5aS,7R)-N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
CID 162624213
(5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-N-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
CID 165386780
(5-Methyl-4-phenyl-1,3-thiazol-2-yl)-phenylcyanamide
CID 15373837
N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
CID 171447840
(5aR,6S,7R)-5a,6-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
CID 174229976
N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 685080
N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 787713
(1S,2R,13S,14S,17R,18R)-N,2,18-trimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 163196814
5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine
CID 20537770
N,4,5-trimethyl-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 54195010

Frequently Asked Questions

What is the IUPAC name of N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine (CID 146385117) is N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine is C=C(C)c1ccc(N(C2=CCCCC=C2)c2nc3c(s2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine?
The InChIKey is WYMSTLOYKKROCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2S/c1-19(2)20-13-15-22(16-14-20)29(21-11-9-7-8-10-12-21)25-28-23-24(30-25)27(5,6)18-17-26(23,3)4/h9,11-16H,1,7-8,10,17-18H2,2-6H3.
What are the key properties of N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine?
N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine has a molecular weight of 418.65 g/mol, XLogP of 8.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 146385117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).