N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide

C19H23N3O5S2 — CID 155874263

IUPACN-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCOc1cccc(NC(=O)c2nc3c(s2)CCN(C(=O)CCS(C)(=O)=O)CC3)c1
InChIInChI=1S/C19H23N3O5S2/c1-27-14-5-3-4-13(12-14)20-18(24)19-21-15-6-9-22(10-7-16(15)28-19)17(23)8-11-29(2,25)26/h3-5,12H,6-11H2,1-2H3,(H,20,24)
InChIKeyVYVMWZRPBQFZEV-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.77
Rot. Bonds6

About N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide

N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (PubChem CID 155874263) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
PubChem CID155874263
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCOc1cccc(NC(=O)c2nc3c(s2)CCN(C(=O)CCS(C)(=O)=O)CC3)c1
InChIInChI=1S/C19H23N3O5S2/c1-27-14-5-3-4-13(12-14)20-18(24)19-21-15-6-9-22(10-7-16(15)28-19)17(23)8-11-29(2,25)26/h3-5,12H,6-11H2,1-2H3,(H,20,24)
InChIKeyVYVMWZRPBQFZEV-UHFFFAOYSA-N
XLogP1.77
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(cyclohexylmethyl)-N-(3-methoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155872736
6-acetyl-N-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442469
6-[2-(3-methoxyphenyl)acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442513
2-N-[(3-methoxyphenyl)methyl]-6-N-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
CID 97442474
6-[2-[methyl(propan-2-yl)amino]acetyl]-N-pyridin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 131691807
N-[2-[(3-chlorophenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 155517733
2-N-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxamide
CID 66864763
N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155875363
N-[(3-methoxyphenyl)methyl]-6-(3-methylthiophen-2-yl)sulfonyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155879415
1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea
CID 90532581
N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155876423
6-(2-oxo-2-pyrrolidin-1-ylethyl)-N-pyridin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155858216

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (CID 155874263) is N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is COc1cccc(NC(=O)c2nc3c(s2)CCN(C(=O)CCS(C)(=O)=O)CC3)c1.
What is the InChIKey of N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is VYVMWZRPBQFZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-27-14-5-3-4-13(12-14)20-18(24)19-21-15-6-9-22(10-7-16(15)28-19)17(23)8-11-29(2,25)26/h3-5,12H,6-11H2,1-2H3,(H,20,24).
What are the key properties of N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 155874263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).