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

C20H26N4O3S — CID 97442474

IUPAC2-N-[(3-methoxyphenyl)methyl]-6-N-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2nc3c(s2)CCN(C(=O)NC(C)C)CC3)c1
InChIInChI=1S/C20H26N4O3S/c1-13(2)22-20(26)24-9-7-16-17(8-10-24)28-19(23-16)18(25)21-12-14-5-4-6-15(11-14)27-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyFZWIMFYRTDEZOX-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.60
Rot. Bonds5

About 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

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 (PubChem CID 97442474) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-N-[(3-methoxyphenyl)methyl]-6-N-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
PubChem CID97442474
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-N-[(3-methoxyphenyl)methyl]-6-N-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2nc3c(s2)CCN(C(=O)NC(C)C)CC3)c1
InChIInChI=1S/C20H26N4O3S/c1-13(2)22-20(26)24-9-7-16-17(8-10-24)28-19(23-16)18(25)21-12-14-5-4-6-15(11-14)27-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyFZWIMFYRTDEZOX-UHFFFAOYSA-N
XLogP2.60
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

6-acetyl-N-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442469
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
6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
CID 97442505
N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155876423
[6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone
CID 97442532
6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442553
N-(3-methoxyphenyl)-6-(3-methylsulfonylpropanoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155874263
N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616034
6-(cyclohexylmethyl)-N-(3-methoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155872736
6-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 61028665
(5S)-7-N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-10-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 97439026

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CNC(=O)c2nc3c(s2)CCN(C(=O)NC(C)C)CC3)c1.
What is the InChIKey of 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?
The InChIKey is FZWIMFYRTDEZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13(2)22-20(26)24-9-7-16-17(8-10-24)28-19(23-16)18(25)21-12-14-5-4-6-15(11-14)27-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of 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?
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 has a molecular weight of 402.52 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97442474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).