N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide

C30H33N3O5S — CID 22588305

IUPACN-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
SMILESCCCCCCc1cc2cc(-c3csc(NC(=O)CCC(=O)Nc4ccc(CC)cc4)n3)c(=O)oc2cc1O
InChIInChI=1S/C30H33N3O5S/c1-3-5-6-7-8-20-15-21-16-23(29(37)38-26(21)17-25(20)34)24-18-39-30(32-24)33-28(36)14-13-27(35)31-22-11-9-19(4-2)10-12-22/h9-12,15-18,34H,3-8,13-14H2,1-2H3,(H,31,35)(H,32,33,36)
InChIKeyWNGAWOZIMIPGNO-UHFFFAOYSA-N
MW547.68 g/mol
LogP6.66
Rot. Bonds12

About N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide

N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide (PubChem CID 22588305) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
PubChem CID22588305
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC NameN-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
SMILESCCCCCCc1cc2cc(-c3csc(NC(=O)CCC(=O)Nc4ccc(CC)cc4)n3)c(=O)oc2cc1O
InChIInChI=1S/C30H33N3O5S/c1-3-5-6-7-8-20-15-21-16-23(29(37)38-26(21)17-25(20)34)24-18-39-30(32-24)33-28(36)14-13-27(35)31-22-11-9-19(4-2)10-12-22/h9-12,15-18,34H,3-8,13-14H2,1-2H3,(H,31,35)(H,32,33,36)
InChIKeyWNGAWOZIMIPGNO-UHFFFAOYSA-N
XLogP6.66
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide
CID 22588306
3-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-6-hexyl-7-hydroxychromen-2-one
CID 6256819
3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
CID 135491552
6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 135449555
6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one
CID 135530232
6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one
CID 135492075
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]hexanamide
CID 26207795
3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900385
2-(4-acetamidophenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 46667868
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]hexanamide
CID 18083975
N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide
CID 126479036
2-(3-methoxyphenyl)-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 16911422

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
The IUPAC name of N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide (CID 22588305) is N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide.
What is the SMILES notation for N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
The canonical SMILES for N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide is CCCCCCc1cc2cc(-c3csc(NC(=O)CCC(=O)Nc4ccc(CC)cc4)n3)c(=O)oc2cc1O.
What is the InChIKey of N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
The InChIKey is WNGAWOZIMIPGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-3-5-6-7-8-20-15-21-16-23(29(37)38-26(21)17-25(20)34)24-18-39-30(32-24)33-28(36)14-13-27(35)31-22-11-9-19(4-2)10-12-22/h9-12,15-18,34H,3-8,13-14H2,1-2H3,(H,31,35)(H,32,33,36).
What are the key properties of N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide has a molecular weight of 547.68 g/mol, XLogP of 6.66, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide is sourced from PubChem (CID 22588305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).