N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine

C20H24N6O2S — CID 175680003

IUPACN-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
SMILESCc1nc(CN(Cc2nc3ccccc3s2)C2=NC3(CCN(C)CC3)ON2)co1
InChIInChI=1S/C20H24N6O2S/c1-14-21-15(13-27-14)11-26(12-18-22-16-5-3-4-6-17(16)29-18)19-23-20(28-24-19)7-9-25(2)10-8-20/h3-6,13H,7-12H2,1-2H3,(H,23,24)
InChIKeyDEOAFIQTWLOQLB-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.91
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine

N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine (PubChem CID 175680003) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
PubChem CID175680003
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
SMILESCc1nc(CN(Cc2nc3ccccc3s2)C2=NC3(CCN(C)CC3)ON2)co1
InChIInChI=1S/C20H24N6O2S/c1-14-21-15(13-27-14)11-26(12-18-22-16-5-3-4-6-17(16)29-18)19-23-20(28-24-19)7-9-25(2)10-8-20/h3-6,13H,7-12H2,1-2H3,(H,23,24)
InChIKeyDEOAFIQTWLOQLB-UHFFFAOYSA-N
XLogP2.91
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine (CID 175680003) is N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine is Cc1nc(CN(Cc2nc3ccccc3s2)C2=NC3(CCN(C)CC3)ON2)co1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
The InChIKey is DEOAFIQTWLOQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-14-21-15(13-27-14)11-26(12-18-22-16-5-3-4-6-17(16)29-18)19-23-20(28-24-19)7-9-25(2)10-8-20/h3-6,13H,7-12H2,1-2H3,(H,23,24).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine has a molecular weight of 412.52 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine is sourced from PubChem (CID 175680003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).