[4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C28H30N4O2S — CID 112814578

IUPAC[4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ncnc5sccc45)CC3)cc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-28(2,3)22-8-10-23(11-9-22)34-18-20-4-6-21(7-5-20)27(33)32-15-13-31(14-16-32)25-24-12-17-35-26(24)30-19-29-25/h4-12,17,19H,13-16,18H2,1-3H3
InChIKeyONRVTCXCWAAMJW-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.53
Rot. Bonds5

About [4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

[4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112814578) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is [4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112814578
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name[4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ncnc5sccc45)CC3)cc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-28(2,3)22-8-10-23(11-9-22)34-18-20-4-6-21(7-5-20)27(33)32-15-13-31(14-16-32)25-24-12-17-35-26(24)30-19-29-25/h4-12,17,19H,13-16,18H2,1-3H3
InChIKeyONRVTCXCWAAMJW-UHFFFAOYSA-N
XLogP5.53
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 112823901
1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 112813280
(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813421
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid
CID 136552694
[2-[(4-chlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813345
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814543
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695
(4-cyclopentyloxy-3-methoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112839822

Frequently Asked Questions

What is the IUPAC name of [4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112814578) is [4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is CC(C)(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ncnc5sccc45)CC3)cc2)cc1.
What is the InChIKey of [4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is ONRVTCXCWAAMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-28(2,3)22-8-10-23(11-9-22)34-18-20-4-6-21(7-5-20)27(33)32-15-13-31(14-16-32)25-24-12-17-35-26(24)30-19-29-25/h4-12,17,19H,13-16,18H2,1-3H3.
What are the key properties of [4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 486.64 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112814578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).