(6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C20H29N4S+ — CID 7168076

IUPAC(6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@H]1CCc2sc3ncnc(N4CC[NH+](C5CCCC5)CC4)c3c2C1
InChIInChI=1S/C20H28N4S/c1-14-6-7-17-16(12-14)18-19(21-13-22-20(18)25-17)24-10-8-23(9-11-24)15-4-2-3-5-15/h13-15H,2-12H2,1H3/p+1/t14-/m0/s1
InChIKeyDVJDEKONLBPJEJ-AWEZNQCLSA-O
MW357.55 g/mol
LogP2.46
Rot. Bonds2

About (6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

(6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 7168076) has the molecular formula C20H29N4S+ and a molecular weight of 357.55 g/mol. Its IUPAC name is (6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID7168076
Molecular FormulaC20H29N4S+
Molecular Weight357.55 g/mol
Exact Mass357.21
IUPAC Name(6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@H]1CCc2sc3ncnc(N4CC[NH+](C5CCCC5)CC4)c3c2C1
InChIInChI=1S/C20H28N4S/c1-14-6-7-17-16(12-14)18-19(21-13-22-20(18)25-17)24-10-8-23(9-11-24)15-4-2-3-5-15/h13-15H,2-12H2,1H3/p+1/t14-/m0/s1
InChIKeyDVJDEKONLBPJEJ-AWEZNQCLSA-O
XLogP2.46
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-7-methyl-4-(4-methylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7043768
(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703876
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
(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
(7R)-4-(4-benzylpiperazin-4-ium-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2250427
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2918414
(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9283280
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 23931730
(3R)-1-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 92785091
6-methyl-4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2919379
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
(6S)-4-(benzimidazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 40597745

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of (6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 7168076) is (6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for (6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for (6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[C@H]1CCc2sc3ncnc(N4CC[NH+](C5CCCC5)CC4)c3c2C1.
What is the InChIKey of (6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is DVJDEKONLBPJEJ-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H28N4S/c1-14-6-7-17-16(12-14)18-19(21-13-22-20(18)25-17)24-10-8-23(9-11-24)15-4-2-3-5-15/h13-15H,2-12H2,1H3/p+1/t14-/m0/s1.
What are the key properties of (6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
(6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 357.55 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(4-cyclopentylpiperazin-4-ium-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 7168076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).