5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine

C31H45N5OS — CID 167572918

IUPAC5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine
SMILESCC(C)(C)c1cccc(COc2cc(-c3cnc(N4CCN(C(C)(C)C)CC4)s3)cnc2N)c1C(C)(C)C
InChIInChI=1S/C31H45N5OS/c1-29(2,3)23-12-10-11-21(26(23)30(4,5)6)20-37-24-17-22(18-33-27(24)32)25-19-34-28(38-25)35-13-15-36(16-14-35)31(7,8)9/h10-12,17-19H,13-16,20H2,1-9H3,(H2,32,33)
InChIKeyUMGKTFXSCZRJOJ-UHFFFAOYSA-N
MW535.80 g/mol
LogP6.88
Rot. Bonds5

About 5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine

5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine (PubChem CID 167572918) has the molecular formula C31H45N5OS and a molecular weight of 535.80 g/mol. Its IUPAC name is 5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine
PubChem CID167572918
Molecular FormulaC31H45N5OS
Molecular Weight535.80 g/mol
Exact Mass535.33
IUPAC Name5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine
SMILESCC(C)(C)c1cccc(COc2cc(-c3cnc(N4CCN(C(C)(C)C)CC4)s3)cnc2N)c1C(C)(C)C
InChIInChI=1S/C31H45N5OS/c1-29(2,3)23-12-10-11-21(26(23)30(4,5)6)20-37-24-17-22(18-33-27(24)32)25-19-34-28(38-25)35-13-15-36(16-14-35)31(7,8)9/h10-12,17-19H,13-16,20H2,1-9H3,(H2,32,33)
InChIKeyUMGKTFXSCZRJOJ-UHFFFAOYSA-N
XLogP6.88
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.80
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
5-[2-(1-tert-butylpiperidin-4-yl)-4-ethyl-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine;5-[5-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[(2,3-ditert-butyl-4-pyridinyl)methoxy]pyridin-2-amine;5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butyl-6-cyclobutyl-4-pyridinyl)methoxy]pyridin-2-amine;5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-6-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylpent-4-en-1-ynyl)phenyl]methoxy]pyridin-2-amine
CID 167709719
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
5-[2-(1-tert-butylpiperidin-4-yl)-1,3-selenazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
CID 167553409
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
1-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanol
CID 55112132
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
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
6-[(2-tert-butylphenyl)methoxy]pyridin-3-amine
CID 18954193
3-[(2-chlorophenyl)methoxy]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine
CID 174502020

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine?
The IUPAC name of 5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine (CID 167572918) is 5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine.
What is the SMILES notation for 5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine?
The canonical SMILES for 5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine is CC(C)(C)c1cccc(COc2cc(-c3cnc(N4CCN(C(C)(C)C)CC4)s3)cnc2N)c1C(C)(C)C.
What is the InChIKey of 5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine?
The InChIKey is UMGKTFXSCZRJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5OS/c1-29(2,3)23-12-10-11-21(26(23)30(4,5)6)20-37-24-17-22(18-33-27(24)32)25-19-34-28(38-25)35-13-15-36(16-14-35)31(7,8)9/h10-12,17-19H,13-16,20H2,1-9H3,(H2,32,33).
What are the key properties of 5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine?
5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine has a molecular weight of 535.80 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[(2,3-ditert-butylphenyl)methoxy]pyridin-2-amine is sourced from PubChem (CID 167572918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).