tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate

C18H27N3O4S — CID 91815760

IUPACtert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1cccnc1OC1CCSC1
InChIInChI=1S/C18H27N3O4S/c1-18(2,3)25-17(23)21-10-5-9-19-15(22)14-6-4-8-20-16(14)24-13-7-11-26-12-13/h4,6,8,13H,5,7,9-12H2,1-3H3,(H,19,22)(H,21,23)
InChIKeyIRRFTYGGCRCQCK-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.61
Rot. Bonds7

About tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate (PubChem CID 91815760) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate
PubChem CID91815760
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Nametert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1cccnc1OC1CCSC1
InChIInChI=1S/C18H27N3O4S/c1-18(2,3)25-17(23)21-10-5-9-19-15(22)14-6-4-8-20-16(14)24-13-7-11-26-12-13/h4,6,8,13H,5,7,9-12H2,1-3H3,(H,19,22)(H,21,23)
InChIKeyIRRFTYGGCRCQCK-UHFFFAOYSA-N
XLogP2.61
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.61
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

N-(3-hydroxypropyl)-2-[(3S)-thiolan-3-yl]oxypyridine-3-carboxamide
CID 124864290
N-prop-2-ynyl-2-(thiolan-3-yloxy)pyridine-3-carboxamide
CID 91815769
N-[2-(2-methylimidazol-1-yl)ethyl]-2-(thiolan-3-yloxy)pyridine-3-carboxamide
CID 91815696
N-[(2-fluorophenyl)methyl]-2-[(3R)-thiolan-3-yl]oxypyridine-3-carboxamide
CID 124759309
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(3R)-thiolan-3-yl]oxypyridine-3-carboxamide
CID 124848421
N-(2-indol-1-ylethyl)-2-[(3R)-thiolan-3-yl]oxypyridine-3-carboxamide
CID 124759918
2-[(3R)-thiolan-3-yl]oxypyridine-3-carboxylic acid
CID 124680761
tert-butyl N-[2-[[6-[(3R)-thiolan-3-yl]oxypyridine-3-carbonyl]amino]ethyl]carbamate
CID 100733186
tert-butyl N-[2-[[6-[(3S)-thiolan-3-yl]oxypyridine-3-carbonyl]amino]ethyl]carbamate
CID 100733178
N-(3-bromo-2-methylphenyl)-2-(thiolan-3-yloxy)pyridine-3-carboxamide
CID 91815768
N-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-[(3S)-thiolan-3-yl]oxypyridine-3-carboxamide
CID 124844112
N-(2-phenylphenyl)-2-[(3R)-thiolan-3-yl]oxypyridine-3-carboxamide
CID 100736250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate (CID 91815760) is tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)c1cccnc1OC1CCSC1.
What is the InChIKey of tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate?
The InChIKey is IRRFTYGGCRCQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-18(2,3)25-17(23)21-10-5-9-19-15(22)14-6-4-8-20-16(14)24-13-7-11-26-12-13/h4,6,8,13H,5,7,9-12H2,1-3H3,(H,19,22)(H,21,23).
What are the key properties of tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate?
tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate has a molecular weight of 381.50 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 91815760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).