N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine

C22H25N7S — CID 156845648

IUPACN-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine
SMILESN[C@@H]1CCCCC(CNc2ccc(-c3ccc(-c4cn[nH]c4)c4ncsc34)nn2)C1
InChIInChI=1S/C22H25N7S/c23-16-4-2-1-3-14(9-16)10-24-20-8-7-19(28-29-20)18-6-5-17(15-11-26-27-12-15)21-22(18)30-13-25-21/h5-8,11-14,16H,1-4,9-10,23H2,(H,24,29)(H,26,27)/t14?,16-/m1/s1
InChIKeyKQUCWGWPDUBKCI-BZSJEYESSA-N
MW419.56 g/mol
LogP4.46
Rot. Bonds5

About N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine

N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine (PubChem CID 156845648) has the molecular formula C22H25N7S and a molecular weight of 419.56 g/mol. Its IUPAC name is N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine.

Molecular Properties

Compound NameN-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine
PubChem CID156845648
Molecular FormulaC22H25N7S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC NameN-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine
SMILESN[C@@H]1CCCCC(CNc2ccc(-c3ccc(-c4cn[nH]c4)c4ncsc34)nn2)C1
InChIInChI=1S/C22H25N7S/c23-16-4-2-1-3-14(9-16)10-24-20-8-7-19(28-29-20)18-6-5-17(15-11-26-27-12-15)21-22(18)30-13-25-21/h5-8,11-14,16H,1-4,9-10,23H2,(H,24,29)(H,26,27)/t14?,16-/m1/s1
InChIKeyKQUCWGWPDUBKCI-BZSJEYESSA-N
XLogP4.46
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine?
The IUPAC name of N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine (CID 156845648) is N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine.
What is the SMILES notation for N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine?
The canonical SMILES for N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine is N[C@@H]1CCCCC(CNc2ccc(-c3ccc(-c4cn[nH]c4)c4ncsc34)nn2)C1.
What is the InChIKey of N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine?
The InChIKey is KQUCWGWPDUBKCI-BZSJEYESSA-N. The full InChI is InChI=1S/C22H25N7S/c23-16-4-2-1-3-14(9-16)10-24-20-8-7-19(28-29-20)18-6-5-17(15-11-26-27-12-15)21-22(18)30-13-25-21/h5-8,11-14,16H,1-4,9-10,23H2,(H,24,29)(H,26,27)/t14?,16-/m1/s1.
What are the key properties of N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine?
N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine has a molecular weight of 419.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3-aminocycloheptyl]methyl]-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]pyridazin-3-amine is sourced from PubChem (CID 156845648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).