N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide

C23H29N5O2S — CID 43039765

IUPACN-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide
SMILESCc1sc2nc(C(C)N3CCN(CC(=O)NCc4ccccc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H29N5O2S/c1-15-17(3)31-23-20(15)22(30)25-21(26-23)16(2)28-11-9-27(10-12-28)14-19(29)24-13-18-7-5-4-6-8-18/h4-8,16H,9-14H2,1-3H3,(H,24,29)(H,25,26,30)
InChIKeyOFGGTFXCEMZCNM-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.60
Rot. Bonds6

About N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide

N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide (PubChem CID 43039765) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide
PubChem CID43039765
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide
SMILESCc1sc2nc(C(C)N3CCN(CC(=O)NCc4ccccc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H29N5O2S/c1-15-17(3)31-23-20(15)22(30)25-21(26-23)16(2)28-11-9-27(10-12-28)14-19(29)24-13-18-7-5-4-6-8-18/h4-8,16H,9-14H2,1-3H3,(H,24,29)(H,25,26,30)
InChIKeyOFGGTFXCEMZCNM-UHFFFAOYSA-N
XLogP2.60
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9269859
2-[1-(4-ethylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86976470
N-cyclopropyl-2-[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide
CID 30721663
N-benzyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 30636979
5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 52506824
2-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 112769357
ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 27282894
N-[1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-2-methylpropanamide
CID 55849785
ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55362386
N-[1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]thiophene-2-carboxamide
CID 47548315
2-[1-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 111113875
ethyl 1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidine-4-carboxylate
CID 51167935

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide (CID 43039765) is N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide is Cc1sc2nc(C(C)N3CCN(CC(=O)NCc4ccccc4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide?
The InChIKey is OFGGTFXCEMZCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-15-17(3)31-23-20(15)22(30)25-21(26-23)16(2)28-11-9-27(10-12-28)14-19(29)24-13-18-7-5-4-6-8-18/h4-8,16H,9-14H2,1-3H3,(H,24,29)(H,25,26,30).
What are the key properties of N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide?
N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide has a molecular weight of 439.59 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 43039765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).