2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid

C14H17N3O2S — CID 95557731

IUPAC2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CNCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C14H17N3O2S/c18-13(19)7-10-8-15-5-6-17(9-10)14-16-11-3-1-2-4-12(11)20-14/h1-4,10,15H,5-9H2,(H,18,19)/t10-/m1/s1
InChIKeyQQIIVRRKTQFNBA-SNVBAGLBSA-N
MW291.38 g/mol
LogP1.80
Rot. Bonds3

About 2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid

2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid (PubChem CID 95557731) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid
PubChem CID95557731
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CNCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C14H17N3O2S/c18-13(19)7-10-8-15-5-6-17(9-10)14-16-11-3-1-2-4-12(11)20-14/h1-4,10,15H,5-9H2,(H,18,19)/t10-/m1/s1
InChIKeyQQIIVRRKTQFNBA-SNVBAGLBSA-N
XLogP1.80
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039038
4-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 56883812
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
(2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 98771759
tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
CID 95046880

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid?
The IUPAC name of 2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid (CID 95557731) is 2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid.
What is the SMILES notation for 2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid?
The canonical SMILES for 2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid is O=C(O)C[C@@H]1CNCCN(c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid?
The InChIKey is QQIIVRRKTQFNBA-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N3O2S/c18-13(19)7-10-8-15-5-6-17(9-10)14-16-11-3-1-2-4-12(11)20-14/h1-4,10,15H,5-9H2,(H,18,19)/t10-/m1/s1.
What are the key properties of 2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid?
2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid has a molecular weight of 291.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid is sourced from PubChem (CID 95557731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).