(3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide

C13H20N4O2S — CID 164638455

IUPAC(3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1cnc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc1
InChIInChI=1S/C13H20N4O2S/c1-11-8-14-13(15-9-11)17-5-3-16(4-6-17)12-2-7-20(18,19)10-12/h8-9,12H,2-7,10H2,1H3/t12-/m0/s1
InChIKeyBCPVFZTZPLMUEE-LBPRGKRZSA-N
MW296.40 g/mol
LogP0.09
Rot. Bonds2

About (3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 164638455) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is (3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID164638455
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name(3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1cnc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc1
InChIInChI=1S/C13H20N4O2S/c1-11-8-14-13(15-9-11)17-5-3-16(4-6-17)12-2-7-20(18,19)10-12/h8-9,12H,2-7,10H2,1H3/t12-/m0/s1
InChIKeyBCPVFZTZPLMUEE-LBPRGKRZSA-N
XLogP0.09
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-Ethyl-2-methylpyrimidin-4-yl)thiomorpholine 1,1-dioxide
CID 50967110
(4aR*,7aS*)-N,N-dimethyl-4-[(2-methyl-5-pyrimidinyl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70705352
(4aS*,7aR*)-1-[(2-methyl-5-pyrimidinyl)methyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70706255
(4aS,7aR)-N,N-diethyl-1-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70735985
3-[4-(2-Tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 71983541
5-Methyl-4-{4-[2-(methylthio)ethyl]piperazin-1-yl}pyrimidin-2-amine
CID 72857715
N~2~-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine
CID 50955867
5-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N,N-dimethylpyrimidin-2-amine
CID 70769989
5-{[(4aS*,7aR*)-6,6-dioxido-4-pentylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N-ethyl-2-pyrimidinamine
CID 70779256
5-[(1,1-dioxidothiomorpholin-4-yl)methyl]-N,N-dimethylpyrimidin-2-amine
CID 77080738
N,N-dimethyl-5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidin-2-amine
CID 99950077
(3S)-3-[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 124733143

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide (CID 164638455) is (3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide is Cc1cnc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc1.
What is the InChIKey of (3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is BCPVFZTZPLMUEE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-11-8-14-13(15-9-11)17-5-3-16(4-6-17)12-2-7-20(18,19)10-12/h8-9,12H,2-7,10H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 296.40 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 164638455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).