2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide

C19H24N6OS — CID 91843016

IUPAC2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1NC(=O)CN1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H24N6OS/c1-14-16(12-23(2)22-14)20-18(26)13-24-8-5-9-25(11-10-24)19-21-15-6-3-4-7-17(15)27-19/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,20,26)
InChIKeyOHIKPYXCWKTZPO-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.49
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide

2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide (PubChem CID 91843016) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
PubChem CID91843016
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1NC(=O)CN1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H24N6OS/c1-14-16(12-23(2)22-14)20-18(26)13-24-8-5-9-25(11-10-24)19-21-15-6-3-4-7-17(15)27-19/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,20,26)
InChIKeyOHIKPYXCWKTZPO-UHFFFAOYSA-N
XLogP2.49
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide (CID 91843016) is 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide is Cc1nn(C)cc1NC(=O)CN1CCCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide?
The InChIKey is OHIKPYXCWKTZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-14-16(12-23(2)22-14)20-18(26)13-24-8-5-9-25(11-10-24)19-21-15-6-3-4-7-17(15)27-19/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,20,26).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide?
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide has a molecular weight of 384.51 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 91843016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).