2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide

C26H30FN5O2S2 — CID 3197466

IUPAC2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCc1nc(N2CCN(C(=O)CSCC(=O)Nc3ccc(F)cc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C26H30FN5O2S2/c1-16-3-8-20-21(13-16)36-26-24(20)25(28-17(2)29-26)32-11-9-31(10-12-32)23(34)15-35-14-22(33)30-19-6-4-18(27)5-7-19/h4-7,16H,3,8-15H2,1-2H3,(H,30,33)
InChIKeyRHIAGNXIKUPUOF-UHFFFAOYSA-N
MW527.69 g/mol
LogP4.28
Rot. Bonds6

About 2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide

2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 3197466) has the molecular formula C26H30FN5O2S2 and a molecular weight of 527.69 g/mol. Its IUPAC name is 2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID3197466
Molecular FormulaC26H30FN5O2S2
Molecular Weight527.69 g/mol
Exact Mass527.18
IUPAC Name2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCc1nc(N2CCN(C(=O)CSCC(=O)Nc3ccc(F)cc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C26H30FN5O2S2/c1-16-3-8-20-21(13-16)36-26-24(20)25(28-17(2)29-26)32-11-9-31(10-12-32)23(34)15-35-14-22(33)30-19-6-4-18(27)5-7-19/h4-7,16H,3,8-15H2,1-2H3,(H,30,33)
InChIKeyRHIAGNXIKUPUOF-UHFFFAOYSA-N
XLogP4.28
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

4-[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 1452133
2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 98102207
2-[2-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 98102209
4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3212859
cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 1466569
[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1466567
2-[[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1429578
(4-fluorophenyl)-[4-[(7S)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93118073
N-(4-ethylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 93118374
(7R)-2,7-dimethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2580256
N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1429634
2-chloro-1-[4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 93118160

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 3197466) is 2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide is Cc1nc(N2CCN(C(=O)CSCC(=O)Nc3ccc(F)cc3)CC2)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of 2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is RHIAGNXIKUPUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2S2/c1-16-3-8-20-21(13-16)36-26-24(20)25(28-17(2)29-26)32-11-9-31(10-12-32)23(34)15-35-14-22(33)30-19-6-4-18(27)5-7-19/h4-7,16H,3,8-15H2,1-2H3,(H,30,33).
What are the key properties of 2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 527.69 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3197466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).