2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine

C14H23N3OS — CID 82754821

IUPAC2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCN(c1nc2c(s1)C(N)CC(C)(C)C2)C1CCOC1
InChIInChI=1S/C14H23N3OS/c1-14(2)6-10(15)12-11(7-14)16-13(19-12)17(3)9-4-5-18-8-9/h9-10H,4-8,15H2,1-3H3
InChIKeyHMROIYZIWYXZHU-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.34
Rot. Bonds2

About 2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine

2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (PubChem CID 82754821) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
PubChem CID82754821
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCN(c1nc2c(s1)C(N)CC(C)(C)C2)C1CCOC1
InChIInChI=1S/C14H23N3OS/c1-14(2)6-10(15)12-11(7-14)16-13(19-12)17(3)9-4-5-18-8-9/h9-10H,4-8,15H2,1-3H3
InChIKeyHMROIYZIWYXZHU-UHFFFAOYSA-N
XLogP2.34
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (CID 82754821) is 2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is CN(c1nc2c(s1)C(N)CC(C)(C)C2)C1CCOC1.
What is the InChIKey of 2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The InChIKey is HMROIYZIWYXZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-14(2)6-10(15)12-11(7-14)16-13(19-12)17(3)9-4-5-18-8-9/h9-10H,4-8,15H2,1-3H3.
What are the key properties of 2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine has a molecular weight of 281.43 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5,5-trimethyl-2-N-(oxolan-3-yl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 82754821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).