N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide

C26H32N4O5S — CID 6616174

IUPACN'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide
SMILESCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCCN4CCC(C)CC4)n3)c(=O)oc12
InChIInChI=1S/C26H32N4O5S/c1-17-9-13-30(14-10-17)12-4-11-27-22(31)7-8-23(32)29-26-28-20(16-36-26)19-15-18-5-3-6-21(34-2)24(18)35-25(19)33/h3,5-6,15-17H,4,7-14H2,1-2H3,(H,27,31)(H,28,29,32)
InChIKeyNHALTPWAAWRZPH-UHFFFAOYSA-N
MW512.63 g/mol
LogP3.88
Rot. Bonds10

About N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide

N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide (PubChem CID 6616174) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide.

Molecular Properties

Compound NameN'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide
PubChem CID6616174
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC NameN'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide
SMILESCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCCN4CCC(C)CC4)n3)c(=O)oc12
InChIInChI=1S/C26H32N4O5S/c1-17-9-13-30(14-10-17)12-4-11-27-22(31)7-8-23(32)29-26-28-20(16-36-26)19-15-18-5-3-6-21(34-2)24(18)35-25(19)33/h3,5-6,15-17H,4,7-14H2,1-2H3,(H,27,31)(H,28,29,32)
InChIKeyNHALTPWAAWRZPH-UHFFFAOYSA-N
XLogP3.88
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide?
The IUPAC name of N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide (CID 6616174) is N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide.
What is the SMILES notation for N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide?
The canonical SMILES for N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide is COc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCCN4CCC(C)CC4)n3)c(=O)oc12.
What is the InChIKey of N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide?
The InChIKey is NHALTPWAAWRZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-17-9-13-30(14-10-17)12-4-11-27-22(31)7-8-23(32)29-26-28-20(16-36-26)19-15-18-5-3-6-21(34-2)24(18)35-25(19)33/h3,5-6,15-17H,4,7-14H2,1-2H3,(H,27,31)(H,28,29,32).
What are the key properties of N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide?
N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide has a molecular weight of 512.63 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]butanediamide is sourced from PubChem (CID 6616174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).