3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide

C23H23N5O3S — CID 112809723

IUPAC3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C23H23N5O3S/c29-19(20(30)23-25-16-9-3-4-10-17(16)32-23)22(31)24-15-8-6-7-14(13-15)21-27-26-18-11-2-1-5-12-28(18)21/h3-4,6-10,13,19-20,29-30H,1-2,5,11-12H2,(H,24,31)
InChIKeyABNHVSGKHXBYCG-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.31
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide

3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 112809723) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID112809723
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C23H23N5O3S/c29-19(20(30)23-25-16-9-3-4-10-17(16)32-23)22(31)24-15-8-6-7-14(13-15)21-27-26-18-11-2-1-5-12-28(18)21/h3-4,6-10,13,19-20,29-30H,1-2,5,11-12H2,(H,24,31)
InChIKeyABNHVSGKHXBYCG-UHFFFAOYSA-N
XLogP3.31
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide
CID 24516202
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
2-phenyl-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 43000126
2-(diethylamino)-2-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 56538244
(2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 9344246
N-[1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 18273350
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide
CID 112811668
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
2,5-dimethyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-3-carboxamide
CID 55382964
2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide;hydrochloride
CID 119266737

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (CID 112809723) is 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C(O)C(O)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is ABNHVSGKHXBYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-19(20(30)23-25-16-9-3-4-10-17(16)32-23)22(31)24-15-8-6-7-14(13-15)21-27-26-18-11-2-1-5-12-28(18)21/h3-4,6-10,13,19-20,29-30H,1-2,5,11-12H2,(H,24,31).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide has a molecular weight of 449.54 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is sourced from PubChem (CID 112809723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).