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

C23H29N5OS2 — CID 42799499

IUPAC1-[4-[2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCN(C)Cc1nc(N2CCN(C(=O)Cc3cccs3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H29N5OS2/c1-26(2)15-19-24-22(21-17-7-3-4-8-18(17)31-23(21)25-19)28-11-9-27(10-12-28)20(29)14-16-6-5-13-30-16/h5-6,13H,3-4,7-12,14-15H2,1-2H3
InChIKeySJPFBXNVGJRKQV-UHFFFAOYSA-N
MW455.65 g/mol
LogP3.58
Rot. Bonds5

About 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

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 (PubChem CID 42799499) has the molecular formula C23H29N5OS2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID42799499
Molecular FormulaC23H29N5OS2
Molecular Weight455.65 g/mol
Exact Mass455.18
IUPAC Name1-[4-[2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCN(C)Cc1nc(N2CCN(C(=O)Cc3cccs3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H29N5OS2/c1-26(2)15-19-24-22(21-17-7-3-4-8-18(17)31-23(21)25-19)28-11-9-27(10-12-28)20(29)14-16-6-5-13-30-16/h5-6,13H,3-4,7-12,14-15H2,1-2H3
InChIKeySJPFBXNVGJRKQV-UHFFFAOYSA-N
XLogP3.58
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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

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
2-(4-chlorophenoxy)-1-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799579
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
N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42799838
(3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42799534
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
N-benzyl-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 1468079
1-(3-chloro-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)-N,N-dimethylmethanamine
CID 24712198
1-[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93122706
4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde
CID 91965838
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
cyclopropyl-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 23903826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)Cc1nc(N2CCN(C(=O)Cc3cccs3)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 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?
The InChIKey is SJPFBXNVGJRKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS2/c1-26(2)15-19-24-22(21-17-7-3-4-8-18(17)31-23(21)25-19)28-11-9-27(10-12-28)20(29)14-16-6-5-13-30-16/h5-6,13H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 455.65 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42799499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).