6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

C24H30N4O3S — CID 24591562

IUPAC6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(N4CCCCC4)n3CC3CCCO3)c2cc1C
InChIInChI=1S/C24H30N4O3S/c1-16-11-20-18(13-22(29)31-21(20)12-17(16)2)15-32-24-26-25-23(27-8-4-3-5-9-27)28(24)14-19-7-6-10-30-19/h11-13,19H,3-10,14-15H2,1-2H3
InChIKeyBVXKRYFZWNFYBY-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.46
Rot. Bonds6

About 6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (PubChem CID 24591562) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
PubChem CID24591562
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(N4CCCCC4)n3CC3CCCO3)c2cc1C
InChIInChI=1S/C24H30N4O3S/c1-16-11-20-18(13-22(29)31-21(20)12-17(16)2)15-32-24-26-25-23(27-8-4-3-5-9-27)28(24)14-19-7-6-10-30-19/h11-13,19H,3-10,14-15H2,1-2H3
InChIKeyBVXKRYFZWNFYBY-UHFFFAOYSA-N
XLogP4.46
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-7-methyl-4-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 24601714
6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 8838368
3-methyl-7-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 24591582
N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 93233790
5-(4-methylphenyl)-3-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24669478
N-[2-oxo-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-7-yl]acetamide
CID 41001174
5-methyl-3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 51929647
6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 7416827
2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 95285907
2-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 51074941
4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine
CID 42152697
3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 51076450

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (CID 24591562) is 6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is Cc1cc2oc(=O)cc(CSc3nnc(N4CCCCC4)n3CC3CCCO3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is BVXKRYFZWNFYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-16-11-20-18(13-22(29)31-21(20)12-17(16)2)15-32-24-26-25-23(27-8-4-3-5-9-27)28(24)14-19-7-6-10-30-19/h11-13,19H,3-10,14-15H2,1-2H3.
What are the key properties of 6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 454.60 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 24591562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).