4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide

C20H36N2O6S — CID 11396350

IUPAC4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(OCC3CC3)CCN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C20H36N2O6S/c1-10(2)14(18-16(24)15(23)17(25)20(28-18)29-3)22-19(26)13-8-12(6-7-21-13)27-9-11-4-5-11/h10-18,20-21,23-25H,4-9H2,1-3H3,(H,22,26)
InChIKeyQWOWRKKQRIVCQH-UHFFFAOYSA-N
MW432.58 g/mol
LogP-0.16
Rot. Bonds8

About 4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide

4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide (PubChem CID 11396350) has the molecular formula C20H36N2O6S and a molecular weight of 432.58 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
PubChem CID11396350
Molecular FormulaC20H36N2O6S
Molecular Weight432.58 g/mol
Exact Mass432.23
IUPAC Name4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(OCC3CC3)CCN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C20H36N2O6S/c1-10(2)14(18-16(24)15(23)17(25)20(28-18)29-3)22-19(26)13-8-12(6-7-21-13)27-9-11-4-5-11/h10-18,20-21,23-25H,4-9H2,1-3H3,(H,22,26)
InChIKeyQWOWRKKQRIVCQH-UHFFFAOYSA-N
XLogP-0.16
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide?
The IUPAC name of 4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide (CID 11396350) is 4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide.
What is the SMILES notation for 4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide?
The canonical SMILES for 4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide is CSC1OC(C(NC(=O)C2CC(OCC3CC3)CCN2)C(C)C)C(O)C(O)C1O.
What is the InChIKey of 4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide?
The InChIKey is QWOWRKKQRIVCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O6S/c1-10(2)14(18-16(24)15(23)17(25)20(28-18)29-3)22-19(26)13-8-12(6-7-21-13)27-9-11-4-5-11/h10-18,20-21,23-25H,4-9H2,1-3H3,(H,22,26).
What are the key properties of 4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide?
4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide has a molecular weight of 432.58 g/mol, XLogP of -0.16, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide is sourced from PubChem (CID 11396350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).