N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine

C26H31N3S — CID 146385101

IUPACN-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine
SMILESC=C(C)c1ccc(N(Cc2ccccc2)c2nc3c(s2)C(C)(C)CCC3(C)C)nc1
InChIInChI=1S/C26H31N3S/c1-18(2)20-12-13-21(27-16-20)29(17-19-10-8-7-9-11-19)24-28-22-23(30-24)26(5,6)15-14-25(22,3)4/h7-13,16H,1,14-15,17H2,2-6H3
InChIKeyJGWBCWOHEQKRIX-UHFFFAOYSA-N
MW417.62 g/mol
LogP7.26
Rot. Bonds5

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

N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine (PubChem CID 146385101) has the molecular formula C26H31N3S and a molecular weight of 417.62 g/mol. Its IUPAC name is N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine
PubChem CID146385101
Molecular FormulaC26H31N3S
Molecular Weight417.62 g/mol
Exact Mass417.22
IUPAC NameN-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine
SMILESC=C(C)c1ccc(N(Cc2ccccc2)c2nc3c(s2)C(C)(C)CCC3(C)C)nc1
InChIInChI=1S/C26H31N3S/c1-18(2)20-12-13-21(27-16-20)29(17-19-10-8-7-9-11-19)24-28-22-23(30-24)26(5,6)15-14-25(22,3)4/h7-13,16H,1,14-15,17H2,2-6H3
InChIKeyJGWBCWOHEQKRIX-UHFFFAOYSA-N
XLogP7.26
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone
CID 146385143
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
5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid
CID 118238636
1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone
CID 122686453
6-(N-benzylanilino)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109153077
6-(N-benzylanilino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109157814
4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 123247240
1-[4-[6-[benzyl(ethyl)amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109155193
2-N-benzyl-5-N-ethyl-2-N-phenylpyridine-2,5-diamine
CID 82104309
3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one
CID 142803051
N-benzyl-5-(chloromethyl)-N-methyl-1,3-thiazol-2-amine
CID 130569174
6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid
CID 118238611

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine (CID 146385101) is N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine is C=C(C)c1ccc(N(Cc2ccccc2)c2nc3c(s2)C(C)(C)CCC3(C)C)nc1.
What is the InChIKey of N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine?
The InChIKey is JGWBCWOHEQKRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3S/c1-18(2)20-12-13-21(27-16-20)29(17-19-10-8-7-9-11-19)24-28-22-23(30-24)26(5,6)15-14-25(22,3)4/h7-13,16H,1,14-15,17H2,2-6H3.
What are the key properties of N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine?
N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine has a molecular weight of 417.62 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 146385101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).