tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate

C18H24N4O3S — CID 87879292

IUPACtert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CSCc1ccccn1)C(=O)N(C#N)C1CC1
InChIInChI=1S/C18H24N4O3S/c1-18(2,3)25-17(24)21-15(16(23)22(12-19)14-7-8-14)11-26-10-13-6-4-5-9-20-13/h4-6,9,14-15H,7-8,10-11H2,1-3H3,(H,21,24)
InChIKeyVJSJCPIPIDKOON-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.68
Rot. Bonds7

About tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate

tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate (PubChem CID 87879292) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate
PubChem CID87879292
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Nametert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CSCc1ccccn1)C(=O)N(C#N)C1CC1
InChIInChI=1S/C18H24N4O3S/c1-18(2,3)25-17(24)21-15(16(23)22(12-19)14-7-8-14)11-26-10-13-6-4-5-9-20-13/h4-6,9,14-15H,7-8,10-11H2,1-3H3,(H,21,24)
InChIKeyVJSJCPIPIDKOON-UHFFFAOYSA-N
XLogP2.68
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690
tert-butyl N-[(2R)-1-[cyano(cyclopropyl)amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate
CID 87932106
tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 59799807
tert-butyl N-[1-cyclopropyl-2-(pyridin-2-ylmethylamino)ethyl]carbamate
CID 103872270
tert-butyl N-[1-[cyclopropyl(pyrimidin-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 90974587
tert-butyl N-[1-(2-fluorophenyl)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate
CID 77156771
tert-butyl N-[(1R,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]carbamate
CID 68899041
tert-butyl N-[4-(2-pyridin-2-ylethylamino)cyclohexyl]carbamate
CID 68885257
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(pyridin-2-ylmethyl)butanoic acid
CID 106488818
tert-butyl N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 14774478
tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate
CID 19027342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate (CID 87879292) is tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CSCc1ccccn1)C(=O)N(C#N)C1CC1.
What is the InChIKey of tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate?
The InChIKey is VJSJCPIPIDKOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-18(2,3)25-17(24)21-15(16(23)22(12-19)14-7-8-14)11-26-10-13-6-4-5-9-20-13/h4-6,9,14-15H,7-8,10-11H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate?
tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate has a molecular weight of 376.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyano(cyclopropyl)amino]-1-oxo-3-(pyridin-2-ylmethylsulfanyl)propan-2-yl]carbamate is sourced from PubChem (CID 87879292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).