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

C20H25N3O3S — CID 97442566

IUPACN,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCCN(CC)C(=O)c1nc2c(s1)CCN(C(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C20H25N3O3S/c1-4-22(5-2)20(25)18-21-16-10-12-23(13-11-17(16)27-18)19(24)14-6-8-15(26-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3
InChIKeyQLRIXYCXEFTVOR-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.87
Rot. Bonds5

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

N,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (PubChem CID 97442566) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
PubChem CID97442566
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCCN(CC)C(=O)c1nc2c(s1)CCN(C(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C20H25N3O3S/c1-4-22(5-2)20(25)18-21-16-10-12-23(13-11-17(16)27-18)19(24)14-6-8-15(26-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3
InChIKeyQLRIXYCXEFTVOR-UHFFFAOYSA-N
XLogP2.87
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-[4-(methoxymethyl)benzoyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 131690446
6-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97361501
(4-methoxyphenyl)-(4-methylidenepiperidin-1-yl)methanone
CID 10657158
6-acetyl-N-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442469
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
(4-methoxyphenyl)-(3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone
CID 110872625
[6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone
CID 97442532
N,N-dimethyl-6-(5-methyl-1,2-oxazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97410610
6-[2-(3-methoxyphenyl)acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442513
N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid
CID 155870390
N,N-dimethyl-6-(2-methyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 131690468
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (CID 97442566) is N,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is CCN(CC)C(=O)c1nc2c(s1)CCN(C(=O)c1ccc(OC)cc1)CC2.
What is the InChIKey of N,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is QLRIXYCXEFTVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-4-22(5-2)20(25)18-21-16-10-12-23(13-11-17(16)27-18)19(24)14-6-8-15(26-3)9-7-14/h6-9H,4-5,10-13H2,1-3H3.
What are the key properties of N,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
N,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-(4-methoxybenzoyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 97442566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).