N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide

C28H35N3O5S — CID 22588306

IUPACN-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide
SMILESCCCCCCc1cc2cc(-c3csc(NC(=O)CCC(=O)N4CCC(C)CC4)n3)c(=O)oc2cc1O
InChIInChI=1S/C28H35N3O5S/c1-3-4-5-6-7-19-14-20-15-21(27(35)36-24(20)16-23(19)32)22-17-37-28(29-22)30-25(33)8-9-26(34)31-12-10-18(2)11-13-31/h14-18,32H,3-13H2,1-2H3,(H,29,30,33)
InChIKeyJWXOXGLSCVSGID-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.72
Rot. Bonds10

About N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide

N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide (PubChem CID 22588306) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide
PubChem CID22588306
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC NameN-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide
SMILESCCCCCCc1cc2cc(-c3csc(NC(=O)CCC(=O)N4CCC(C)CC4)n3)c(=O)oc2cc1O
InChIInChI=1S/C28H35N3O5S/c1-3-4-5-6-7-19-14-20-15-21(27(35)36-24(20)16-23(19)32)22-17-37-28(29-22)30-25(33)8-9-26(34)31-12-10-18(2)11-13-31/h14-18,32H,3-13H2,1-2H3,(H,29,30,33)
InChIKeyJWXOXGLSCVSGID-UHFFFAOYSA-N
XLogP5.72
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.72
H-Bond Donors ≤ 52
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-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
CID 22588305
4-morpholin-4-yl-4-oxo-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanamide
CID 1307730
3-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-6-hexyl-7-hydroxychromen-2-one
CID 6256819
1-[4-[[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxamide
CID 3627023
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-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one
CID 135530232
N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide
CID 126479036
6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 135449555
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
1-(4-methylpiperidin-1-yl)tetradecan-1-one
CID 10425459
6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one
CID 71835705

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide?
The IUPAC name of N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide (CID 22588306) is N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide?
The canonical SMILES for N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide is CCCCCCc1cc2cc(-c3csc(NC(=O)CCC(=O)N4CCC(C)CC4)n3)c(=O)oc2cc1O.
What is the InChIKey of N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide?
The InChIKey is JWXOXGLSCVSGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-3-4-5-6-7-19-14-20-15-21(27(35)36-24(20)16-23(19)32)22-17-37-28(29-22)30-25(33)8-9-26(34)31-12-10-18(2)11-13-31/h14-18,32H,3-13H2,1-2H3,(H,29,30,33).
What are the key properties of N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide?
N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide has a molecular weight of 525.67 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 22588306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).