tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate

C23H28N4O3S — CID 56524864

IUPACtert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C23H28N4O3S/c1-23(2,3)30-22(29)24-16-9-11-27(12-10-16)14-19-25-20(28)17-13-18(31-21(17)26-19)15-7-5-4-6-8-15/h4-8,13,16H,9-12,14H2,1-3H3,(H,24,29)(H,25,26,28)
InChIKeyKZBVSUAPQOWLBD-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.14
Rot. Bonds4

About tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate (PubChem CID 56524864) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate
PubChem CID56524864
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Nametert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C23H28N4O3S/c1-23(2,3)30-22(29)24-16-9-11-27(12-10-16)14-19-25-20(28)17-13-18(31-21(17)26-19)15-7-5-4-6-8-15/h4-8,13,16H,9-12,14H2,1-3H3,(H,24,29)(H,25,26,28)
InChIKeyKZBVSUAPQOWLBD-UHFFFAOYSA-N
XLogP4.14
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate (CID 56524864) is tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1.
What is the InChIKey of tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate?
The InChIKey is KZBVSUAPQOWLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-23(2,3)30-22(29)24-16-9-11-27(12-10-16)14-19-25-20(28)17-13-18(31-21(17)26-19)15-7-5-4-6-8-15/h4-8,13,16H,9-12,14H2,1-3H3,(H,24,29)(H,25,26,28).
What are the key properties of tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate has a molecular weight of 440.57 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 56524864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).