(3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine

C14H23ClN4O2S — CID 95305294

IUPAC(3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine
SMILESCn1c(Cl)cnc1CN[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1
InChIInChI=1S/C14H23ClN4O2S/c1-18-13(15)7-17-14(18)8-16-11-9-22(20,21)10-12(11)19-5-3-2-4-6-19/h7,11-12,16H,2-6,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyJLEOCHHDTGPNHJ-NWDGAFQWSA-N
MW346.88 g/mol
LogP0.81
Rot. Bonds4

About (3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine

(3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine (PubChem CID 95305294) has the molecular formula C14H23ClN4O2S and a molecular weight of 346.88 g/mol. Its IUPAC name is (3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine
PubChem CID95305294
Molecular FormulaC14H23ClN4O2S
Molecular Weight346.88 g/mol
Exact Mass346.12
IUPAC Name(3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine
SMILESCn1c(Cl)cnc1CN[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1
InChIInChI=1S/C14H23ClN4O2S/c1-18-13(15)7-17-14(18)8-16-11-9-22(20,21)10-12(11)19-5-3-2-4-6-19/h7,11-12,16H,2-6,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyJLEOCHHDTGPNHJ-NWDGAFQWSA-N
XLogP0.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-1,1-dioxo-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)thiolan-3-amine
CID 97213833
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylcyclopropan-1-amine
CID 62398136
(3R,4R)-1,1-dioxo-4-piperidin-1-yl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine
CID 95307526
[2-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexyl]methanol
CID 113442476
N-[(3R,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-5-methylpyrazine-2-carboxamide
CID 52872099
N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]formamide
CID 99976964
3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 55148655
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-propylpiperidin-4-amine
CID 60695637
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-methylcyclopentan-1-amine
CID 115653164
N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide
CID 95333224
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 43088242
N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3-dimethylbutanamide
CID 95281956

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine?
The IUPAC name of (3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine (CID 95305294) is (3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine.
What is the SMILES notation for (3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine?
The canonical SMILES for (3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine is Cn1c(Cl)cnc1CN[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1.
What is the InChIKey of (3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine?
The InChIKey is JLEOCHHDTGPNHJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23ClN4O2S/c1-18-13(15)7-17-14(18)8-16-11-9-22(20,21)10-12(11)19-5-3-2-4-6-19/h7,11-12,16H,2-6,8-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine?
(3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine has a molecular weight of 346.88 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,1-dioxo-4-piperidin-1-ylthiolan-3-amine is sourced from PubChem (CID 95305294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).