N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C13H19N3S — CID 739861

IUPACN-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESC1CCN=C(Nc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C13H19N3S/c1-2-8-12(14-9-5-1)16-13-15-10-6-3-4-7-11(10)17-13/h1-9H2,(H,14,15,16)
InChIKeyGHUOKLVMULNZKL-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.41
Rot. Bonds1

About N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 739861) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID739861
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC NameN-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESC1CCN=C(Nc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C13H19N3S/c1-2-8-12(14-9-5-1)16-13-15-10-6-3-4-7-11(10)17-13/h1-9H2,(H,14,15,16)
InChIKeyGHUOKLVMULNZKL-UHFFFAOYSA-N
XLogP3.41
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 739861) is N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is C1CCN=C(Nc2nc3c(s2)CCCC3)CC1.
What is the InChIKey of N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is GHUOKLVMULNZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-2-8-12(14-9-5-1)16-13-15-10-6-3-4-7-11(10)17-13/h1-9H2,(H,14,15,16).
What are the key properties of N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 249.38 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 739861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).