N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide

C20H26N4O4S — CID 645776

IUPACN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccco1)Nc1nccs1
InChIInChI=1S/C20H26N4O4S/c25-17(23-20-21-10-12-29-20)8-9-19(27)24(13-16-7-4-11-28-16)14-18(26)22-15-5-2-1-3-6-15/h4,7,10-12,15H,1-3,5-6,8-9,13-14H2,(H,22,26)(H,21,23,25)
InChIKeySYAZVQZMYBBVIK-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.93
Rot. Bonds9

About N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 645776) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID645776
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccco1)Nc1nccs1
InChIInChI=1S/C20H26N4O4S/c25-17(23-20-21-10-12-29-20)8-9-19(27)24(13-16-7-4-11-28-16)14-18(26)22-15-5-2-1-3-6-15/h4,7,10-12,15H,1-3,5-6,8-9,13-14H2,(H,22,26)(H,21,23,25)
InChIKeySYAZVQZMYBBVIK-UHFFFAOYSA-N
XLogP2.93
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 645776) is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide is O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccco1)Nc1nccs1.
What is the InChIKey of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is SYAZVQZMYBBVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c25-17(23-20-21-10-12-29-20)8-9-19(27)24(13-16-7-4-11-28-16)14-18(26)22-15-5-2-1-3-6-15/h4,7,10-12,15H,1-3,5-6,8-9,13-14H2,(H,22,26)(H,21,23,25).
What are the key properties of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 418.52 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 645776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).