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

C25H23Cl2N5O2 — CID 36949984

IUPAC3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESO=C(CCc1ncc(-c2ccccc2Cl)o1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C25H23Cl2N5O2/c26-19-7-4-3-6-17(19)21-15-28-24(34-21)12-11-23(33)29-16-9-10-20(27)18(14-16)25-31-30-22-8-2-1-5-13-32(22)25/h3-4,6-7,9-10,14-15H,1-2,5,8,11-13H2,(H,29,33)
InChIKeyYOPXGCZYGVMQPX-UHFFFAOYSA-N
MW496.40 g/mol
LogP6.20
Rot. Bonds6

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

3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 36949984) has the molecular formula C25H23Cl2N5O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID36949984
Molecular FormulaC25H23Cl2N5O2
Molecular Weight496.40 g/mol
Exact Mass495.12
IUPAC Name3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESO=C(CCc1ncc(-c2ccccc2Cl)o1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C25H23Cl2N5O2/c26-19-7-4-3-6-17(19)21-15-28-24(34-21)12-11-23(33)29-16-9-10-20(27)18(14-16)25-31-30-22-8-2-1-5-13-32(22)25/h3-4,6-7,9-10,14-15H,1-2,5,8,11-13H2,(H,29,33)
InChIKeyYOPXGCZYGVMQPX-UHFFFAOYSA-N
XLogP6.20
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-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

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55555157
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methoxybutanamide
CID 55762206
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119842831
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(6-piperidin-1-yl-3-pyridinyl)propanamide
CID 24612254
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(3-methoxyphenyl)propanamide
CID 78847314
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 24601143
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 46550161
2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 36944290
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(4-fluorophenyl)propanamide
CID 16583617
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 36950113
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopentylsulfonylacetamide
CID 78884233

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The IUPAC name of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (CID 36949984) is 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-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-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The canonical SMILES for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is O=C(CCc1ncc(-c2ccccc2Cl)o1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is YOPXGCZYGVMQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O2/c26-19-7-4-3-6-17(19)21-15-28-24(34-21)12-11-23(33)29-16-9-10-20(27)18(14-16)25-31-30-22-8-2-1-5-13-32(22)25/h3-4,6-7,9-10,14-15H,1-2,5,8,11-13H2,(H,29,33).
What are the key properties of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide has a molecular weight of 496.40 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is sourced from PubChem (CID 36949984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).