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

C33H40N4O3S — CID 3212845

IUPAC[4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(c2nc(C34CC5CC(CC(C5)C3)C4)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C33H40N4O3S/c1-39-24-7-5-8-25(40-2)28(24)31(38)37-12-10-36(11-13-37)29-27-23-6-3-4-9-26(23)41-30(27)35-32(34-29)33-17-20-14-21(18-33)16-22(15-20)19-33/h5,7-8,20-22H,3-4,6,9-19H2,1-2H3
InChIKeyYEONSAIZGZKIDN-UHFFFAOYSA-N
MW572.78 g/mol
LogP6.02
Rot. Bonds5

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

[4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 3212845) has the molecular formula C33H40N4O3S and a molecular weight of 572.78 g/mol. Its IUPAC name is [4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
PubChem CID3212845
Molecular FormulaC33H40N4O3S
Molecular Weight572.78 g/mol
Exact Mass572.28
IUPAC Name[4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(c2nc(C34CC5CC(CC(C5)C3)C4)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C33H40N4O3S/c1-39-24-7-5-8-25(40-2)28(24)31(38)37-12-10-36(11-13-37)29-27-23-6-3-4-9-26(23)41-30(27)35-32(34-29)33-17-20-14-21(18-33)16-22(15-20)19-33/h5,7-8,20-22H,3-4,6,9-19H2,1-2H3
InChIKeyYEONSAIZGZKIDN-UHFFFAOYSA-N
XLogP6.02
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone with MolForge

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Related Compounds

4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
CID 3212851
4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 3212855
4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 3212849
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42799482
(3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42799534
[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 42799592
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 93117934
cyclopropyl-[4-(2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1434935
(2-bromophenyl)-[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799594
(3-bromophenyl)-[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]methanone
CID 42803424
[4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42799596

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone (CID 3212845) is [4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CCN(c2nc(C34CC5CC(CC(C5)C3)C4)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of [4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is YEONSAIZGZKIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3S/c1-39-24-7-5-8-25(40-2)28(24)31(38)37-12-10-36(11-13-37)29-27-23-6-3-4-9-26(23)41-30(27)35-32(34-29)33-17-20-14-21(18-33)16-22(15-20)19-33/h5,7-8,20-22H,3-4,6,9-19H2,1-2H3.
What are the key properties of [4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
[4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 572.78 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 3212845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).