2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide

C23H27N5OS — CID 16590070

IUPAC2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
SMILESCC1CCc2c(sc3ncnc(N4CCN(C(C(N)=O)c5ccccc5)CC4)c23)C1
InChIInChI=1S/C23H27N5OS/c1-15-7-8-17-18(13-15)30-23-19(17)22(25-14-26-23)28-11-9-27(10-12-28)20(21(24)29)16-5-3-2-4-6-16/h2-6,14-15,20H,7-13H2,1H3,(H2,24,29)
InChIKeyQNEAQDVWLAKPEO-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.16
Rot. Bonds4

About 2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide

2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 16590070) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
PubChem CID16590070
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
SMILESCC1CCc2c(sc3ncnc(N4CCN(C(C(N)=O)c5ccccc5)CC4)c23)C1
InChIInChI=1S/C23H27N5OS/c1-15-7-8-17-18(13-15)30-23-19(17)22(25-14-26-23)28-11-9-27(10-12-28)20(21(24)29)16-5-3-2-4-6-16/h2-6,14-15,20H,7-13H2,1H3,(H2,24,29)
InChIKeyQNEAQDVWLAKPEO-UHFFFAOYSA-N
XLogP3.16
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9283280
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703876
(7R)-7-methyl-4-(4-methylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7043768
(3R)-1-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 92785091
benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7674098
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-[4-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 6986376
N-benzyl-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 2295750
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 23931730
[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 93117906
(6R)-6-methyl-4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7317836

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of 2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide (CID 16590070) is 2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for 2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for 2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide is CC1CCc2c(sc3ncnc(N4CCN(C(C(N)=O)c5ccccc5)CC4)c23)C1.
What is the InChIKey of 2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide?
The InChIKey is QNEAQDVWLAKPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-15-7-8-17-18(13-15)30-23-19(17)22(25-14-26-23)28-11-9-27(10-12-28)20(21(24)29)16-5-3-2-4-6-16/h2-6,14-15,20H,7-13H2,1H3,(H2,24,29).
What are the key properties of 2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide?
2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 421.57 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 16590070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).