1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine

C19H27N5O2S — CID 15961565

IUPAC1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine
SMILESNC1=NS(=O)N=C1NCCCOc1cccc2c1CCCC2N1CCCC1
InChIInChI=1S/C19H27N5O2S/c20-18-19(23-27(25)22-18)21-10-5-13-26-17-9-4-6-14-15(17)7-3-8-16(14)24-11-1-2-12-24/h4,6,9,16H,1-3,5,7-8,10-13H2,(H2,20,22)(H,21,23)
InChIKeyMPSCZHSBBSOXQX-UHFFFAOYSA-N
MW389.53 g/mol
LogP1.87
Rot. Bonds6

About 1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine

1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine (PubChem CID 15961565) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine
PubChem CID15961565
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine
SMILESNC1=NS(=O)N=C1NCCCOc1cccc2c1CCCC2N1CCCC1
InChIInChI=1S/C19H27N5O2S/c20-18-19(23-27(25)22-18)21-10-5-13-26-17-9-4-6-14-15(17)7-3-8-16(14)24-11-1-2-12-24/h4,6,9,16H,1-3,5,7-8,10-13H2,(H2,20,22)(H,21,23)
InChIKeyMPSCZHSBBSOXQX-UHFFFAOYSA-N
XLogP1.87
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine (CID 15961565) is 1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine is NC1=NS(=O)N=C1NCCCOc1cccc2c1CCCC2N1CCCC1.
What is the InChIKey of 1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is MPSCZHSBBSOXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c20-18-19(23-27(25)22-18)21-10-5-13-26-17-9-4-6-14-15(17)7-3-8-16(14)24-11-1-2-12-24/h4,6,9,16H,1-3,5,7-8,10-13H2,(H2,20,22)(H,21,23).
What are the key properties of 1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine?
1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 389.53 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 15961565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).