2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid

C14H17N3O2S — CID 62824679

IUPAC2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C14H17N3O2S/c18-13(19)10-16-6-3-7-17(9-8-16)14-15-11-4-1-2-5-12(11)20-14/h1-2,4-5H,3,6-10H2,(H,18,19)
InChIKeyOXXSXCNXSGPJNA-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.89
Rot. Bonds3

About 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824679) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62824679
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C14H17N3O2S/c18-13(19)10-16-6-3-7-17(9-8-16)14-15-11-4-1-2-5-12(11)20-14/h1-2,4-5H,3,6-10H2,(H,18,19)
InChIKeyOXXSXCNXSGPJNA-UHFFFAOYSA-N
XLogP1.89
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]acetic acid?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid (CID 62824679) is 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is OXXSXCNXSGPJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c18-13(19)10-16-6-3-7-17(9-8-16)14-15-11-4-1-2-5-12(11)20-14/h1-2,4-5H,3,6-10H2,(H,18,19).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 291.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).