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

C27H32N4S — CID 159768744

IUPAC3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine
SMILESCC(C)(C)C#Cc1cccc(CCc2cc(-c3cnc(C4CCNCC4)s3)cnc2N)c1
InChIInChI=1S/C27H32N4S/c1-27(2,3)12-9-20-6-4-5-19(15-20)7-8-22-16-23(17-30-25(22)28)24-18-31-26(32-24)21-10-13-29-14-11-21/h4-6,15-18,21,29H,7-8,10-11,13-14H2,1-3H3,(H2,28,30)
InChIKeyUTVUEUXUAADBHL-UHFFFAOYSA-N
MW444.65 g/mol
LogP5.44
Rot. Bonds5

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

3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine (PubChem CID 159768744) has the molecular formula C27H32N4S and a molecular weight of 444.65 g/mol. Its IUPAC name is 3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine
PubChem CID159768744
Molecular FormulaC27H32N4S
Molecular Weight444.65 g/mol
Exact Mass444.23
IUPAC Name3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine
SMILESCC(C)(C)C#Cc1cccc(CCc2cc(-c3cnc(C4CCNCC4)s3)cnc2N)c1
InChIInChI=1S/C27H32N4S/c1-27(2,3)12-9-20-6-4-5-19(15-20)7-8-22-16-23(17-30-25(22)28)24-18-31-26(32-24)21-10-13-29-14-11-21/h4-6,15-18,21,29H,7-8,10-11,13-14H2,1-3H3,(H2,28,30)
InChIKeyUTVUEUXUAADBHL-UHFFFAOYSA-N
XLogP5.44
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[2-amino-5-[2-(1-deuteriopiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]ethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol
CID 170533302
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
4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 159453535
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-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol
CID 166728427
1-[2-[3-[[2-amino-5-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol
CID 166900648
5-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazole
CID 118427022
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-[3-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 166728346
5-[(3-fluorophenyl)methyl]-2-piperidin-4-yl-1,3-thiazole
CID 93202830
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
5-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-thiazole
CID 150283484

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine?
The IUPAC name of 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) is 3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine.
What is the SMILES notation for 3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine?
The canonical SMILES for 3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine is CC(C)(C)C#Cc1cccc(CCc2cc(-c3cnc(C4CCNCC4)s3)cnc2N)c1.
What is the InChIKey of 3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine?
The InChIKey is UTVUEUXUAADBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4S/c1-27(2,3)12-9-20-6-4-5-19(15-20)7-8-22-16-23(17-30-25(22)28)24-18-31-26(32-24)21-10-13-29-14-11-21/h4-6,15-18,21,29H,7-8,10-11,13-14H2,1-3H3,(H2,28,30).
What are the key properties of 3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine?
3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine has a molecular weight of 444.65 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3,3-dimethylbut-1-ynyl)phenyl]ethyl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 159768744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).