2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine

C16H23N3OS — CID 62750540

IUPAC2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCc1occc1CN(C)c1nc2c(s1)C(N)CC(C)(C)C2
InChIInChI=1S/C16H23N3OS/c1-10-11(5-6-20-10)9-19(4)15-18-13-8-16(2,3)7-12(17)14(13)21-15/h5-6,12H,7-9,17H2,1-4H3
InChIKeyCMAIRMALBSWIOG-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.65
Rot. Bonds3

About 2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine

2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (PubChem CID 62750540) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
PubChem CID62750540
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCc1occc1CN(C)c1nc2c(s1)C(N)CC(C)(C)C2
InChIInChI=1S/C16H23N3OS/c1-10-11(5-6-20-10)9-19(4)15-18-13-8-16(2,3)7-12(17)14(13)21-15/h5-6,12H,7-9,17H2,1-4H3
InChIKeyCMAIRMALBSWIOG-UHFFFAOYSA-N
XLogP3.65
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.65
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-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (CID 62750540) is 2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is Cc1occc1CN(C)c1nc2c(s1)C(N)CC(C)(C)C2.
What is the InChIKey of 2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The InChIKey is CMAIRMALBSWIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-10-11(5-6-20-10)9-19(4)15-18-13-8-16(2,3)7-12(17)14(13)21-15/h5-6,12H,7-9,17H2,1-4H3.
What are the key properties of 2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
2-N,5,5-trimethyl-2-N-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine has a molecular weight of 305.45 g/mol, XLogP of 3.65, 3 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-[(2-methylfuran-3-yl)methyl]-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62750540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).