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

C18H23N3O2S — CID 97442553

IUPAC6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCOc1cccc(CN2CCc3nc(C(=O)N(C)C)sc3CC2)c1
InChIInChI=1S/C18H23N3O2S/c1-20(2)18(22)17-19-15-7-9-21(10-8-16(15)24-17)12-13-5-4-6-14(11-13)23-3/h4-6,11H,7-10,12H2,1-3H3
InChIKeyLVXPITPVIOOPQL-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.45
Rot. Bonds4

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

6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (PubChem CID 97442553) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
PubChem CID97442553
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCOc1cccc(CN2CCc3nc(C(=O)N(C)C)sc3CC2)c1
InChIInChI=1S/C18H23N3O2S/c1-20(2)18(22)17-19-15-7-9-21(10-8-16(15)24-17)12-13-5-4-6-14(11-13)23-3/h4-6,11H,7-10,12H2,1-3H3
InChIKeyLVXPITPVIOOPQL-UHFFFAOYSA-N
XLogP2.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide with MolForge

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Related Compounds

N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155875363
[6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone
CID 97442532
6-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97361501
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-[4-(methoxymethyl)benzoyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 131690446
6-benzyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442519
6-(cyclohexylmethyl)-N-(3-methoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155872736
4-anilino-1-[(3-methoxyphenyl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 155873379
N-[2-(3-methoxyphenyl)ethyl]-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 171674684
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (CID 97442553) is 6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is COc1cccc(CN2CCc3nc(C(=O)N(C)C)sc3CC2)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is LVXPITPVIOOPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-20(2)18(22)17-19-15-7-9-21(10-8-16(15)24-17)12-13-5-4-6-14(11-13)23-3/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of 6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 97442553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).