tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate

C17H27N3O4S — CID 84561111

IUPACtert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate
SMILESCCCOc1cccnc1NC(=O)CSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O4S/c1-5-10-23-13-7-6-8-18-15(13)20-14(21)12-25-11-9-19-16(22)24-17(2,3)4/h6-8H,5,9-12H2,1-4H3,(H,19,22)(H,18,20,21)
InChIKeyRFIUJCJECQYLTM-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.07
Rot. Bonds9

About tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate (PubChem CID 84561111) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate
PubChem CID84561111
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Nametert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate
SMILESCCCOc1cccnc1NC(=O)CSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O4S/c1-5-10-23-13-7-6-8-18-15(13)20-14(21)12-25-11-9-19-16(22)24-17(2,3)4/h6-8H,5,9-12H2,1-4H3,(H,19,22)(H,18,20,21)
InChIKeyRFIUJCJECQYLTM-UHFFFAOYSA-N
XLogP3.07
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethylsulfanyl)-N-(3-propoxy-2-pyridinyl)acetamide
CID 84561073
tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553731
tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553630
tert-butyl N-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359
tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate
CID 58430351
tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553641
tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
CID 84551861
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
4-(2-aminophenoxy)-N-(3-propoxy-2-pyridinyl)butanamide
CID 84560735
tert-butyl N-[2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84557364
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyridine-3-carboxylic acid
CID 156529146
tert-butyl N-[3-[(3-methoxy-2-pyridinyl)amino]propyl]carbamate
CID 114518163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate (CID 84561111) is tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate is CCCOc1cccnc1NC(=O)CSCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate?
The InChIKey is RFIUJCJECQYLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-5-10-23-13-7-6-8-18-15(13)20-14(21)12-25-11-9-19-16(22)24-17(2,3)4/h6-8H,5,9-12H2,1-4H3,(H,19,22)(H,18,20,21).
What are the key properties of tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate has a molecular weight of 369.49 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-oxo-2-[(3-propoxy-2-pyridinyl)amino]ethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84561111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).