N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide

C22H24N4O4S — CID 126479036

IUPACN'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide
SMILESO=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCCN1CCCC1
InChIInChI=1S/C22H24N4O4S/c27-19(23-9-12-26-10-3-4-11-26)7-8-20(28)25-22-24-17(14-31-22)16-13-15-5-1-2-6-18(15)30-21(16)29/h1-2,5-6,13-14H,3-4,7-12H2,(H,23,27)(H,24,25,28)
InChIKeyMXUHBSNVFSZSRH-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.85
Rot. Bonds8

About N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide

N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide (PubChem CID 126479036) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide.

Molecular Properties

Compound NameN'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide
PubChem CID126479036
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide
SMILESO=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCCN1CCCC1
InChIInChI=1S/C22H24N4O4S/c27-19(23-9-12-26-10-3-4-11-26)7-8-20(28)25-22-24-17(14-31-22)16-13-15-5-1-2-6-18(15)30-21(16)29/h1-2,5-6,13-14H,3-4,7-12H2,(H,23,27)(H,24,25,28)
InChIKeyMXUHBSNVFSZSRH-UHFFFAOYSA-N
XLogP2.85
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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3-[2-(2-cyclohexylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
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3-[2-(benzylamino)-1,3-thiazol-4-yl]chromen-2-one
CID 3612453
1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
CID 5146841
3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2303553
1-(4-methoxyphenyl)sulfonyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide?
The IUPAC name of N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide (CID 126479036) is N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide.
What is the SMILES notation for N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide?
The canonical SMILES for N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide is O=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCCN1CCCC1.
What is the InChIKey of N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide?
The InChIKey is MXUHBSNVFSZSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c27-19(23-9-12-26-10-3-4-11-26)7-8-20(28)25-22-24-17(14-31-22)16-13-15-5-1-2-6-18(15)30-21(16)29/h1-2,5-6,13-14H,3-4,7-12H2,(H,23,27)(H,24,25,28).
What are the key properties of N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide?
N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide has a molecular weight of 440.53 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)butanediamide is sourced from PubChem (CID 126479036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).