(5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

C17H21N5O3S — CID 95220033

IUPAC(5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCN1CCC[C@]2(CCN(C(=O)c3ccc(CSc4ncn[nH]4)o3)C2)C1=O
InChIInChI=1S/C17H21N5O3S/c1-21-7-2-5-17(15(21)24)6-8-22(10-17)14(23)13-4-3-12(25-13)9-26-16-18-11-19-20-16/h3-4,11H,2,5-10H2,1H3,(H,18,19,20)/t17-/m1/s1
InChIKeyRFXKVKJOHRVGGB-QGZVFWFLSA-N
MW375.45 g/mol
LogP1.77
Rot. Bonds4

About (5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

(5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 95220033) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is (5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID95220033
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name(5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCN1CCC[C@]2(CCN(C(=O)c3ccc(CSc4ncn[nH]4)o3)C2)C1=O
InChIInChI=1S/C17H21N5O3S/c1-21-7-2-5-17(15(21)24)6-8-22(10-17)14(23)13-4-3-12(25-13)9-26-16-18-11-19-20-16/h3-4,11H,2,5-10H2,1H3,(H,18,19,20)/t17-/m1/s1
InChIKeyRFXKVKJOHRVGGB-QGZVFWFLSA-N
XLogP1.77
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one (CID 95220033) is (5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one is CN1CCC[C@]2(CCN(C(=O)c3ccc(CSc4ncn[nH]4)o3)C2)C1=O.
What is the InChIKey of (5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is RFXKVKJOHRVGGB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-21-7-2-5-17(15(21)24)6-8-22(10-17)14(23)13-4-3-12(25-13)9-26-16-18-11-19-20-16/h3-4,11H,2,5-10H2,1H3,(H,18,19,20)/t17-/m1/s1.
What are the key properties of (5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one?
(5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 375.45 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 95220033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).