N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide

C25H25N5O4S — CID 16565343

IUPACN-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)cc(=O)oc2c1
InChIInChI=1S/C25H25N5O4S/c1-16-3-6-20(7-4-16)30-24(29-9-11-33-12-10-29)27-28-25(30)35-15-18-13-23(32)34-22-14-19(26-17(2)31)5-8-21(18)22/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,31)
InChIKeyFSPPAYFIUQWJQW-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.77
Rot. Bonds6

About N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide

N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide (PubChem CID 16565343) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
PubChem CID16565343
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC NameN-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)cc(=O)oc2c1
InChIInChI=1S/C25H25N5O4S/c1-16-3-6-20(7-4-16)30-24(29-9-11-33-12-10-29)27-28-25(30)35-15-18-13-23(32)34-22-14-19(26-17(2)31)5-8-21(18)22/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,31)
InChIKeyFSPPAYFIUQWJQW-UHFFFAOYSA-N
XLogP3.77
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 27762512
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35280258
N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 2465256
N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16580552
N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16534016
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 35279392
N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 93233790
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
N,N-diethyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18202769
N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46608946
4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 60561451
7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407736

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The IUPAC name of N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide (CID 16565343) is N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide.
What is the SMILES notation for N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The canonical SMILES for N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide is CC(=O)Nc1ccc2c(CSc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)cc(=O)oc2c1.
What is the InChIKey of N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The InChIKey is FSPPAYFIUQWJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-16-3-6-20(7-4-16)30-24(29-9-11-33-12-10-29)27-28-25(30)35-15-18-13-23(32)34-22-14-19(26-17(2)31)5-8-21(18)22/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,31).
What are the key properties of N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 491.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 16565343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).