furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C22H26N4O3S — CID 171349469

IUPACfuran-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC1(C)CCc2c(sc3nc(CO)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1
InChIInChI=1S/C22H26N4O3S/c1-22(2)6-5-14-16(12-22)30-20-18(14)19(23-17(13-27)24-20)25-7-9-26(10-8-25)21(28)15-4-3-11-29-15/h3-4,11,27H,5-10,12-13H2,1-2H3
InChIKeyMTNSXGOLEYKZOO-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.25
Rot. Bonds3

About furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone

furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 171349469) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID171349469
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Namefuran-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC1(C)CCc2c(sc3nc(CO)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1
InChIInChI=1S/C22H26N4O3S/c1-22(2)6-5-14-16(12-22)30-20-18(14)19(23-17(13-27)24-20)25-7-9-26(10-8-25)21(28)15-4-3-11-29-15/h3-4,11,27H,5-10,12-13H2,1-2H3
InChIKeyMTNSXGOLEYKZOO-UHFFFAOYSA-N
XLogP3.25
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-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

furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 171352132
furan-2-yl-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1149179
3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile
CID 71118653
[4-[5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2446392
furan-2-yl-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1466660
[4-(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 91964872
[4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 56881987
furan-2-yl-[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]methanone
CID 110906971
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 2612536
[4-(2-amino-5-ethylpyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 137341507
[4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 42797963
furan-2-yl-[4-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]methanone
CID 53085403

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 171349469) is furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is CC1(C)CCc2c(sc3nc(CO)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1.
What is the InChIKey of furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is MTNSXGOLEYKZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-22(2)6-5-14-16(12-22)30-20-18(14)19(23-17(13-27)24-20)25-7-9-26(10-8-25)21(28)15-4-3-11-29-15/h3-4,11,27H,5-10,12-13H2,1-2H3.
What are the key properties of furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 426.54 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 171349469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).