2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C21H30N4O2S2 — CID 133296002

IUPAC2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCN1CCC(Nc2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C21H30N4O2S2/c1-29(26,27)13-12-25-10-8-15(9-11-25)22-20-18-16-4-2-3-5-17(16)28-21(18)24-19(23-20)14-6-7-14/h14-15H,2-13H2,1H3,(H,22,23,24)
InChIKeyQYBPKUOZFUXALU-UHFFFAOYSA-N
MW434.63 g/mol
LogP3.37
Rot. Bonds6

About 2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 133296002) has the molecular formula C21H30N4O2S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID133296002
Molecular FormulaC21H30N4O2S2
Molecular Weight434.63 g/mol
Exact Mass434.18
IUPAC Name2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCS(=O)(=O)CCN1CCC(Nc2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C21H30N4O2S2/c1-29(26,27)13-12-25-10-8-15(9-11-25)22-20-18-16-4-2-3-5-17(16)28-21(18)24-19(23-20)14-6-7-14/h14-15H,2-13H2,1H3,(H,22,23,24)
InChIKeyQYBPKUOZFUXALU-UHFFFAOYSA-N
XLogP3.37
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133287208
(10-cyclopropyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 62252703
N-methyl-10-(4-methylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 63487286
N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 134115903
(2-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 62251771
N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 65334670
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
N-(1-ethylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8566000
2-chloro-N-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 90287286
3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 24712197
2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 52897218
2-cyclopropyl-N-[1-(oxolan-3-yloxy)propan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133348442

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 133296002) is 2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CS(=O)(=O)CCN1CCC(Nc2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QYBPKUOZFUXALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S2/c1-29(26,27)13-12-25-10-8-15(9-11-25)22-20-18-16-4-2-3-5-17(16)28-21(18)24-19(23-20)14-6-7-14/h14-15H,2-13H2,1H3,(H,22,23,24).
What are the key properties of 2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 434.63 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133296002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).