N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

C21H23N3O3S2 — CID 45165631

IUPACN-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)CN(CCNC(=O)c1csc(-c3cccs3)n1)C2
InChIInChI=1S/C21H23N3O3S2/c1-14-11-24(12-15-5-6-16(26-2)10-18(15)27-14)8-7-22-20(25)17-13-29-21(23-17)19-4-3-9-28-19/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,22,25)
InChIKeyJRPCAFSGKZIFET-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.89
Rot. Bonds6

About N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 45165631) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
PubChem CID45165631
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC NameN-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)CN(CCNC(=O)c1csc(-c3cccs3)n1)C2
InChIInChI=1S/C21H23N3O3S2/c1-14-11-24(12-15-5-6-16(26-2)10-18(15)27-14)8-7-22-20(25)17-13-29-21(23-17)19-4-3-9-28-19/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,22,25)
InChIKeyJRPCAFSGKZIFET-UHFFFAOYSA-N
XLogP3.89
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-Methoxyphenyl)azepan-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 45354941
tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate
CID 72793835
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 24235275
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide
CID 45166155
Methyl 1-[(4-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-2-piperidinecarboxylate
CID 45166333
2-(4-ethoxyphenyl)-N-(oxolan-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 51079000
2-(2,4-dimethoxyphenyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,3-thiazole-4-carboxamide
CID 166628009
2-(4-ethoxyphenyl)-N-ethyl-1,3-thiazole-4-carboxamide
CID 42656611
2-(4-ethoxyphenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 46065699
2-(4-Ethoxyphenyl)-4-(pyrrolidine-1-carbonyl)-1,3-thiazole
CID 46065710
N-ethyl-2-(4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
CID 46065720
N-cyclopropyl-2-(4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
CID 46065721

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (CID 45165631) is N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is COc1ccc2c(c1)OC(C)CN(CCNC(=O)c1csc(-c3cccs3)n1)C2.
What is the InChIKey of N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is JRPCAFSGKZIFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14-11-24(12-15-5-6-16(26-2)10-18(15)27-14)8-7-22-20(25)17-13-29-21(23-17)19-4-3-9-28-19/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 45165631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).