N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide

C25H21N3O7S — CID 3627019

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
SMILESCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCc4ccc5c(c4)OCO5)n3)c(=O)oc12
InChIInChI=1S/C25H21N3O7S/c1-32-19-4-2-3-15-10-16(24(31)35-23(15)19)17-12-36-25(27-17)28-22(30)8-7-21(29)26-11-14-5-6-18-20(9-14)34-13-33-18/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyWNMPYLJCMJHZJV-UHFFFAOYSA-N
MW507.52 g/mol
LogP3.69
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide (PubChem CID 3627019) has the molecular formula C25H21N3O7S and a molecular weight of 507.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
PubChem CID3627019
Molecular FormulaC25H21N3O7S
Molecular Weight507.52 g/mol
Exact Mass507.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
SMILESCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCc4ccc5c(c4)OCO5)n3)c(=O)oc12
InChIInChI=1S/C25H21N3O7S/c1-32-19-4-2-3-15-10-16(24(31)35-23(15)19)17-12-36-25(27-17)28-22(30)8-7-21(29)26-11-14-5-6-18-20(9-14)34-13-33-18/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyWNMPYLJCMJHZJV-UHFFFAOYSA-N
XLogP3.69
TPSA128.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxamide
CID 3627023
N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 4098996
3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 46395038
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
3-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 1159991
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 55446124
N-(1,3-benzodioxol-5-ylmethyl)-2-imino-8-methoxychromene-3-carboxamide
CID 19289020
8-methoxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 1108270
3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide
CID 41255563
8-methoxy-3-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 11144292
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555699

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide (CID 3627019) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide is COc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCc4ccc5c(c4)OCO5)n3)c(=O)oc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
The InChIKey is WNMPYLJCMJHZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O7S/c1-32-19-4-2-3-15-10-16(24(31)35-23(15)19)17-12-36-25(27-17)28-22(30)8-7-21(29)26-11-14-5-6-18-20(9-14)34-13-33-18/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,26,29)(H,27,28,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide has a molecular weight of 507.52 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide is sourced from PubChem (CID 3627019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).