N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide

C20H30N4O3S — CID 39464898

IUPACN-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C20H30N4O3S/c1-13-11-16(22-19(27)20(2,3)4)28-17(13)18(26)24-9-7-23(8-10-24)12-15(25)21-14-5-6-14/h11,14H,5-10,12H2,1-4H3,(H,21,25)(H,22,27)
InChIKeyRXZKXUMWQIRUBP-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.08
Rot. Bonds5

About N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide

N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide (PubChem CID 39464898) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
PubChem CID39464898
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC NameN-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C20H30N4O3S/c1-13-11-16(22-19(27)20(2,3)4)28-17(13)18(26)24-9-7-23(8-10-24)12-15(25)21-14-5-6-14/h11,14H,5-10,12H2,1-4H3,(H,21,25)(H,22,27)
InChIKeyRXZKXUMWQIRUBP-UHFFFAOYSA-N
XLogP2.08
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide (CID 39464898) is N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(CC(=O)NC2CC2)CC1.
What is the InChIKey of N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
The InChIKey is RXZKXUMWQIRUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-13-11-16(22-19(27)20(2,3)4)28-17(13)18(26)24-9-7-23(8-10-24)12-15(25)21-14-5-6-14/h11,14H,5-10,12H2,1-4H3,(H,21,25)(H,22,27).
What are the key properties of N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide has a molecular weight of 406.55 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 39464898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).