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

C16H19N5S — CID 71500036

IUPAC7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
SMILESCn1cc(CN2CCc3cc4nc(N)sc4cc3CC2)cn1
InChIInChI=1S/C16H19N5S/c1-20-9-11(8-18-20)10-21-4-2-12-6-14-15(22-16(17)19-14)7-13(12)3-5-21/h6-9H,2-5,10H2,1H3,(H2,17,19)
InChIKeyMGAPVOBBWDUNPY-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.21
Rot. Bonds2

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

7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine (PubChem CID 71500036) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine.

Molecular Properties

Compound Name7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
PubChem CID71500036
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
SMILESCn1cc(CN2CCc3cc4nc(N)sc4cc3CC2)cn1
InChIInChI=1S/C16H19N5S/c1-20-9-11(8-18-20)10-21-4-2-12-6-14-15(22-16(17)19-14)7-13(12)3-5-21/h6-9H,2-5,10H2,1H3,(H2,17,19)
InChIKeyMGAPVOBBWDUNPY-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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Related Compounds

3-(1,3-benzothiazol-5-yl)-7-(1,3-dimethyl-1H-pyrazol-5-yl)thieno[3,2-c]pyridin-4-amine
CID 91885439
7-Benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
CID 71541083
N-isopropyl-6-(1-phenyl-1H-pyrazol-5-yl)benzo[d]thiazol-2-amine
CID 44448073
N-isopropyl-6-(1-m-tolyl-1H-pyrazol-5-yl)benzo[d]thiazol-2-amine
CID 44448077
N-isopropyl-6-(1-o-tolyl-1H-pyrazol-5-yl)benzo[d]thiazol-2-amine
CID 44448078
6-(1-(4-fluorophenyl)-1H-pyrazol-5-yl)-N-isopropylbenzo[d]thiazol-2-amine
CID 44448082
6-(1-(3-fluorophenyl)-1H-pyrazol-5-yl)-N-isopropylbenzo[d]thiazol-2-amine
CID 44448083
6-(1-(2-fluorophenyl)-1H-pyrazol-5-yl)-N-isopropylbenzo[d]thiazol-2-amine
CID 44448084
7-(Pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
CID 71541180
7-(Pyridin-4-ylmethyl)-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
CID 71541275
7-(1,3-Thiazol-4-ylmethyl)-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
CID 71541277
7-(1H-imidazol-5-ylmethyl)-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
CID 71541278

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
The IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine (CID 71500036) is 7-[(1-methylpyrazol-4-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-4-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
The canonical SMILES for 7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine is Cn1cc(CN2CCc3cc4nc(N)sc4cc3CC2)cn1.
What is the InChIKey of 7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
The InChIKey is MGAPVOBBWDUNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-20-9-11(8-18-20)10-21-4-2-12-6-14-15(22-16(17)19-14)7-13(12)3-5-21/h6-9H,2-5,10H2,1H3,(H2,17,19).
What are the key properties of 7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
7-[(1-methylpyrazol-4-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-4-yl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine is sourced from PubChem (CID 71500036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).