7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine

C16H19N5S — CID 71541280

IUPAC7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
SMILESCn1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)n1
InChIInChI=1S/C16H19N5S/c1-20-5-4-13(19-20)10-21-6-2-11-8-14-15(22-16(17)18-14)9-12(11)3-7-21/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,17,18)
InChIKeyNCWVNDFDZCITBX-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.21
Rot. Bonds2

About 7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine

7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine (PubChem CID 71541280) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine.

Molecular Properties

Compound Name7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
PubChem CID71541280
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
SMILESCn1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)n1
InChIInChI=1S/C16H19N5S/c1-20-5-4-13(19-20)10-21-6-2-11-8-14-15(22-16(17)18-14)9-12(11)3-7-21/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,17,18)
InChIKeyNCWVNDFDZCITBX-UHFFFAOYSA-N
XLogP2.21
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
The IUPAC name of 7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine (CID 71541280) is 7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine.
What is the SMILES notation for 7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
The canonical SMILES for 7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine is Cn1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)n1.
What is the InChIKey of 7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
The InChIKey is NCWVNDFDZCITBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-20-5-4-13(19-20)10-21-6-2-11-8-14-15(22-16(17)18-14)9-12(11)3-7-21/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,17,18).
What are the key properties of 7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine has a molecular weight of 313.43 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine is sourced from PubChem (CID 71541280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).