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

C25H34N4OS — CID 42799618

IUPACcyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCC1CCc2c(sc3nc(C4CC4)nc(N4CCN(C(=O)C5CCCCC5)CC4)c23)C1
InChIInChI=1S/C25H34N4OS/c1-16-7-10-19-20(15-16)31-24-21(19)23(26-22(27-24)17-8-9-17)28-11-13-29(14-12-28)25(30)18-5-3-2-4-6-18/h16-18H,2-15H2,1H3
InChIKeySVLVCMABLFLBQE-UHFFFAOYSA-N
MW438.64 g/mol
LogP4.92
Rot. Bonds3

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

cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 42799618) has the molecular formula C25H34N4OS and a molecular weight of 438.64 g/mol. Its IUPAC name is cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID42799618
Molecular FormulaC25H34N4OS
Molecular Weight438.64 g/mol
Exact Mass438.25
IUPAC Namecyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCC1CCc2c(sc3nc(C4CC4)nc(N4CCN(C(=O)C5CCCCC5)CC4)c23)C1
InChIInChI=1S/C25H34N4OS/c1-16-7-10-19-20(15-16)31-24-21(19)23(26-22(27-24)17-8-9-17)28-11-13-29(14-12-28)25(30)18-5-3-2-4-6-18/h16-18H,2-15H2,1H3
InChIKeySVLVCMABLFLBQE-UHFFFAOYSA-N
XLogP4.92
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

cyclopropyl-[4-[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 1466534
cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 1466569
[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
cyclopropyl-[4-(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 3192990
4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide
CID 7399468
[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1466533
[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42799616
[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
1,3-benzodioxol-5-yl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799625
(4-butylphenyl)-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799627
[4-[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93117927
N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 42800041

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 42799618) is cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is CC1CCc2c(sc3nc(C4CC4)nc(N4CCN(C(=O)C5CCCCC5)CC4)c23)C1.
What is the InChIKey of cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is SVLVCMABLFLBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4OS/c1-16-7-10-19-20(15-16)31-24-21(19)23(26-22(27-24)17-8-9-17)28-11-13-29(14-12-28)25(30)18-5-3-2-4-6-18/h16-18H,2-15H2,1H3.
What are the key properties of cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 438.64 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 42799618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).