3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine

C28H34N4OS — CID 162020196

IUPAC3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine
SMILESCCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)C)c4)c3)s2)CC1
InChIInChI=1S/C28H34N4OS/c1-5-32-13-10-22(11-14-32)27-31-18-25(34-27)23-16-24(26(29)30-17-23)33-19-21-8-6-7-20(15-21)9-12-28(2,3)4/h6-8,15-18,22H,5,10-11,13-14,19H2,1-4H3,(H2,29,30)
InChIKeyFSGVXNISMPQBFH-UHFFFAOYSA-N
MW474.67 g/mol
LogP5.96
Rot. Bonds6

About 3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine

3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine (PubChem CID 162020196) has the molecular formula C28H34N4OS and a molecular weight of 474.67 g/mol. Its IUPAC name is 3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine
PubChem CID162020196
Molecular FormulaC28H34N4OS
Molecular Weight474.67 g/mol
Exact Mass474.25
IUPAC Name3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine
SMILESCCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)C)c4)c3)s2)CC1
InChIInChI=1S/C28H34N4OS/c1-5-32-13-10-22(11-14-32)27-31-18-25(34-27)23-16-24(26(29)30-17-23)33-19-21-8-6-7-20(15-21)9-12-28(2,3)4/h6-8,15-18,22H,5,10-11,13-14,19H2,1-4H3,(H2,29,30)
InChIKeyFSGVXNISMPQBFH-UHFFFAOYSA-N
XLogP5.96
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
CID 170056665
4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 159453535
4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol
CID 166728427
2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one
CID 158487752
1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
CID 166900648
3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine
CID 159768744
4-[3-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 166728346
5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine
CID 158487748
5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
CID 167614035
4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-1,3-benzodioxol-5-yl]-2-methylbut-3-yn-2-ol
CID 170056378
4-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 158631444
iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane
CID 166728305

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?
The IUPAC name of 3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine (CID 162020196) is 3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?
The canonical SMILES for 3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine is CCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)C)c4)c3)s2)CC1.
What is the InChIKey of 3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?
The InChIKey is FSGVXNISMPQBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4OS/c1-5-32-13-10-22(11-14-32)27-31-18-25(34-27)23-16-24(26(29)30-17-23)33-19-21-8-6-7-20(15-21)9-12-28(2,3)4/h6-8,15-18,22H,5,10-11,13-14,19H2,1-4H3,(H2,29,30).
What are the key properties of 3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?
3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine has a molecular weight of 474.67 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 162020196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).