(3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine

C20H37N3O3S — CID 42097552

IUPAC(3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine
SMILESCCCO[C@H]1CCCN(Cc2cnc(S(=O)(=O)C(C)C)n2CCC(C)C)C1
InChIInChI=1S/C20H37N3O3S/c1-6-12-26-19-8-7-10-22(15-19)14-18-13-21-20(27(24,25)17(4)5)23(18)11-9-16(2)3/h13,16-17,19H,6-12,14-15H2,1-5H3/t19-/m0/s1
InChIKeyRYZBRPOTXKQPFH-IBGZPJMESA-N
MW399.60 g/mol
LogP3.50
Rot. Bonds10

About (3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine

(3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine (PubChem CID 42097552) has the molecular formula C20H37N3O3S and a molecular weight of 399.60 g/mol. Its IUPAC name is (3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine.

Molecular Properties

Compound Name(3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine
PubChem CID42097552
Molecular FormulaC20H37N3O3S
Molecular Weight399.60 g/mol
Exact Mass399.26
IUPAC Name(3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine
SMILESCCCO[C@H]1CCCN(Cc2cnc(S(=O)(=O)C(C)C)n2CCC(C)C)C1
InChIInChI=1S/C20H37N3O3S/c1-6-12-26-19-8-7-10-22(15-19)14-18-13-21-20(27(24,25)17(4)5)23(18)11-9-16(2)3/h13,16-17,19H,6-12,14-15H2,1-5H3/t19-/m0/s1
InChIKeyRYZBRPOTXKQPFH-IBGZPJMESA-N
XLogP3.50
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine?
The IUPAC name of (3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine (CID 42097552) is (3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine.
What is the SMILES notation for (3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine?
The canonical SMILES for (3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine is CCCO[C@H]1CCCN(Cc2cnc(S(=O)(=O)C(C)C)n2CCC(C)C)C1.
What is the InChIKey of (3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine?
The InChIKey is RYZBRPOTXKQPFH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H37N3O3S/c1-6-12-26-19-8-7-10-22(15-19)14-18-13-21-20(27(24,25)17(4)5)23(18)11-9-16(2)3/h13,16-17,19H,6-12,14-15H2,1-5H3/t19-/m0/s1.
What are the key properties of (3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine?
(3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine has a molecular weight of 399.60 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-3-propoxypiperidine is sourced from PubChem (CID 42097552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).