N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide

C22H28N4O3S — CID 3212310

IUPACN'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide
SMILESCc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2)n1
InChIInChI=1S/C22H28N4O3S/c1-16-15-30-22(23-16)25-19(27)12-13-21(29)26(18-10-6-3-7-11-18)14-20(28)24-17-8-4-2-5-9-17/h3,6-7,10-11,15,17H,2,4-5,8-9,12-14H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyKIHCAIYAGUOTGW-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.65
Rot. Bonds8

About N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide

N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide (PubChem CID 3212310) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide
PubChem CID3212310
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide
SMILESCc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2)n1
InChIInChI=1S/C22H28N4O3S/c1-16-15-30-22(23-16)25-19(27)12-13-21(29)26(18-10-6-3-7-11-18)14-20(28)24-17-8-4-2-5-9-17/h3,6-7,10-11,15,17H,2,4-5,8-9,12-14H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyKIHCAIYAGUOTGW-UHFFFAOYSA-N
XLogP3.65
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide (CID 3212310) is N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide is Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2)n1.
What is the InChIKey of N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide?
The InChIKey is KIHCAIYAGUOTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-16-15-30-22(23-16)25-19(27)12-13-21(29)26(18-10-6-3-7-11-18)14-20(28)24-17-8-4-2-5-9-17/h3,6-7,10-11,15,17H,2,4-5,8-9,12-14H2,1H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide?
N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide has a molecular weight of 428.56 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenylbutanediamide is sourced from PubChem (CID 3212310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).