[5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate

C17H22N4O4S — CID 57057466

IUPAC[5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate
SMILESCC(C)(C)OC(=O)N(CCCCc1nnc(OC=O)s1)c1ccccn1
InChIInChI=1S/C17H22N4O4S/c1-17(2,3)25-16(23)21(13-8-4-6-10-18-13)11-7-5-9-14-19-20-15(26-14)24-12-22/h4,6,8,10,12H,5,7,9,11H2,1-3H3
InChIKeyONUYGVUTZZRSQD-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.23
Rot. Bonds8

About [5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate

[5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate (PubChem CID 57057466) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is [5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate.

Molecular Properties

Compound Name[5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate
PubChem CID57057466
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name[5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate
SMILESCC(C)(C)OC(=O)N(CCCCc1nnc(OC=O)s1)c1ccccn1
InChIInChI=1S/C17H22N4O4S/c1-17(2,3)25-16(23)21(13-8-4-6-10-18-13)11-7-5-9-14-19-20-15(26-14)24-12-22/h4,6,8,10,12H,5,7,9,11H2,1-3H3
InChIKeyONUYGVUTZZRSQD-UHFFFAOYSA-N
XLogP3.23
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate?
The IUPAC name of [5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate (CID 57057466) is [5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate.
What is the SMILES notation for [5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate?
The canonical SMILES for [5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate is CC(C)(C)OC(=O)N(CCCCc1nnc(OC=O)s1)c1ccccn1.
What is the InChIKey of [5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate?
The InChIKey is ONUYGVUTZZRSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-17(2,3)25-16(23)21(13-8-4-6-10-18-13)11-7-5-9-14-19-20-15(26-14)24-12-22/h4,6,8,10,12H,5,7,9,11H2,1-3H3.
What are the key properties of [5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate?
[5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate has a molecular weight of 378.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butyl]-1,3,4-thiadiazol-2-yl] formate is sourced from PubChem (CID 57057466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).