N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide

C23H30N4O3S — CID 3210673

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide
SMILESCc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1
InChIInChI=1S/C23H30N4O3S/c1-15-10-16(2)12-19(11-15)27(13-21(29)25-18-6-4-5-7-18)22(30)9-8-20(28)26-23-24-17(3)14-31-23/h10-12,14,18H,4-9,13H2,1-3H3,(H,25,29)(H,24,26,28)
InChIKeyBKMVOSKXCJERSL-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.88
Rot. Bonds8

About N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide

N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide (PubChem CID 3210673) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide
PubChem CID3210673
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide
SMILESCc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1
InChIInChI=1S/C23H30N4O3S/c1-15-10-16(2)12-19(11-15)27(13-21(29)25-18-6-4-5-7-18)22(30)9-8-20(28)26-23-24-17(3)14-31-23/h10-12,14,18H,4-9,13H2,1-3H3,(H,25,29)(H,24,26,28)
InChIKeyBKMVOSKXCJERSL-UHFFFAOYSA-N
XLogP3.88
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide (CID 3210673) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide is Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide?
The InChIKey is BKMVOSKXCJERSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-15-10-16(2)12-19(11-15)27(13-21(29)25-18-6-4-5-7-18)22(30)9-8-20(28)26-23-24-17(3)14-31-23/h10-12,14,18H,4-9,13H2,1-3H3,(H,25,29)(H,24,26,28).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide has a molecular weight of 442.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3210673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).