tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate

C18H25N5O3 — CID 171493631

IUPACtert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N5O3/c1-18(2,3)26-17(25)21(4)13-16(24)23-9-7-22(8-10-23)15-6-5-14(11-19)12-20-15/h5-6,12H,7-10,13H2,1-4H3
InChIKeyRUKHVIVXOLCGJV-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.47
Rot. Bonds3

About tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 171493631) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate
PubChem CID171493631
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Nametert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N5O3/c1-18(2,3)26-17(25)21(4)13-16(24)23-9-7-22(8-10-23)15-6-5-14(11-19)12-20-15/h5-6,12H,7-10,13H2,1-4H3
InChIKeyRUKHVIVXOLCGJV-UHFFFAOYSA-N
XLogP1.47
TPSA89.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087
6-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 56817691
6-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 60551458
6-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 94985371
6-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110420719
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110420683
tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487
tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-[3-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropyl]carbamate
CID 153446870
6-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 134051143
tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate
CID 171493524
6-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 75461915
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35919863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate (CID 171493631) is tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is RUKHVIVXOLCGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-18(2,3)26-17(25)21(4)13-16(24)23-9-7-22(8-10-23)15-6-5-14(11-19)12-20-15/h5-6,12H,7-10,13H2,1-4H3.
What are the key properties of tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 359.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 171493631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).