1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine

C17H17N2S- — CID 91928151

IUPAC1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine
SMILESCc1ccc(-c2ncc(CNCc3cc[cH-]c3)s2)cc1
InChIInChI=1S/C17H17N2S/c1-13-6-8-15(9-7-13)17-19-12-16(20-17)11-18-10-14-4-2-3-5-14/h2-9,12,18H,10-11H2,1H3/q-1
InChIKeyXGWLQWUCHSDWBG-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.13
Rot. Bonds5

About 1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine

1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine (PubChem CID 91928151) has the molecular formula C17H17N2S- and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine
PubChem CID91928151
Molecular FormulaC17H17N2S-
Molecular Weight281.40 g/mol
Exact Mass281.11
IUPAC Name1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine
SMILESCc1ccc(-c2ncc(CNCc3cc[cH-]c3)s2)cc1
InChIInChI=1S/C17H17N2S/c1-13-6-8-15(9-7-13)17-19-12-16(20-17)11-18-10-14-4-2-3-5-14/h2-9,12,18H,10-11H2,1H3/q-1
InChIKeyXGWLQWUCHSDWBG-UHFFFAOYSA-N
XLogP4.13
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(4-(1,3-Thiazol-2-yl)phenyl)methanamine
CID 21066395
(2-Phenyl-1,3-thiazol-5-yl)methanamine
CID 595758
N-methyl-N-[(4-methylphenyl)methyl]-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
CID 118190306
(2-Phenyl-1,3-thiazol-5-yl)methanamine hydrochloride
CID 2932203
5-Methyl-2-phenyl-1,3-thiazole
CID 551875
4-[2-(4-Carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide;dihydrochloride
CID 90664259
5-[(5-Methyl-3-pyridinyl)methyl]-2-phenyl-1,3-thiazole
CID 137638612
2,5-Diphenylthiazole
CID 3014233
2,2'-Bis[4-(trifluoromethyl)phenyl]-5,5'-bithiazole
CID 86081916
(NE)-N-[1-(2-phenyl-1,3-thiazol-5-yl)ethylidene]hydroxylamine
CID 5902953
5-Methylsulfanyl-4-(5-phenyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 44334157
(2R)-N-methyl-1-oxo-2-(2-phenyl-1,3-thiazol-5-yl)thiane-2-carbothioamide
CID 45266374

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine?
The IUPAC name of 1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine (CID 91928151) is 1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine.
What is the SMILES notation for 1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine?
The canonical SMILES for 1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine is Cc1ccc(-c2ncc(CNCc3cc[cH-]c3)s2)cc1.
What is the InChIKey of 1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine?
The InChIKey is XGWLQWUCHSDWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2S/c1-13-6-8-15(9-7-13)17-19-12-16(20-17)11-18-10-14-4-2-3-5-14/h2-9,12,18H,10-11H2,1H3/q-1.
What are the key properties of 1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine?
1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine has a molecular weight of 281.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,4-dien-1-yl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]methanamine is sourced from PubChem (CID 91928151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).