1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone

C23H29N5O2S — CID 130241945

IUPAC1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)Cc2nc(N(C)C34CC3C4)c3c4c(sc3n2)CCCC4)CC1
InChIInChI=1S/C23H29N5O2S/c1-14(29)27-7-9-28(10-8-27)19(30)11-18-24-21(26(2)23-12-15(23)13-23)20-16-5-3-4-6-17(16)31-22(20)25-18/h15H,3-13H2,1-2H3
InChIKeyXIQAAIASRSZYRD-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.40
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone

1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone (PubChem CID 130241945) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone
PubChem CID130241945
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)Cc2nc(N(C)C34CC3C4)c3c4c(sc3n2)CCCC4)CC1
InChIInChI=1S/C23H29N5O2S/c1-14(29)27-7-9-28(10-8-27)19(30)11-18-24-21(26(2)23-12-15(23)13-23)20-16-5-3-4-6-17(16)31-22(20)25-18/h15H,3-13H2,1-2H3
InChIKeyXIQAAIASRSZYRD-UHFFFAOYSA-N
XLogP2.40
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone with MolForge

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Related Compounds

2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone
CID 130241388
[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate
CID 118129690
1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 7887678
2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 118129692
2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 118129704
2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 71667049
1-[4-[2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 42799499
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
1-[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]butan-1-one
CID 42803411
N-methyl-2-[methyl-[10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide
CID 17420855
1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone
CID 70536686
1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 2563740

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone (CID 130241945) is 1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone is CC(=O)N1CCN(C(=O)Cc2nc(N(C)C34CC3C4)c3c4c(sc3n2)CCCC4)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone?
The InChIKey is XIQAAIASRSZYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-14(29)27-7-9-28(10-8-27)19(30)11-18-24-21(26(2)23-12-15(23)13-23)20-16-5-3-4-6-17(16)31-22(20)25-18/h15H,3-13H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone has a molecular weight of 439.59 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone is sourced from PubChem (CID 130241945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).