2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone

C17H22N4O2S — CID 97469046

IUPAC2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
SMILESCCOCC(=O)N1CCN(Cc2csc(C)n2)c2ncccc2C1
InChIInChI=1S/C17H22N4O2S/c1-3-23-11-16(22)20-7-8-21(10-15-12-24-13(2)19-15)17-14(9-20)5-4-6-18-17/h4-6,12H,3,7-11H2,1-2H3
InChIKeyKKCFCSNQKDSNNU-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.23
Rot. Bonds5

About 2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone

2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone (PubChem CID 97469046) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
PubChem CID97469046
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
SMILESCCOCC(=O)N1CCN(Cc2csc(C)n2)c2ncccc2C1
InChIInChI=1S/C17H22N4O2S/c1-3-23-11-16(22)20-7-8-21(10-15-12-24-13(2)19-15)17-14(9-20)5-4-6-18-17/h4-6,12H,3,7-11H2,1-2H3
InChIKeyKKCFCSNQKDSNNU-UHFFFAOYSA-N
XLogP2.23
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone with MolForge

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Related Compounds

(3-hydroxycyclobutyl)-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methanone
CID 131683444
2-ethoxy-1-[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 97391250
2-methyl-4-[[4-[(3S)-oxolan-3-yl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 98777803
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dihydropyrido[2,3-d][1,3]oxazine
CID 141092080
2-methyl-4-[[4-[[(3S)-oxolan-3-yl]methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 124521611
4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid
CID 98780531
4-[[4-(3-bromo-2-pyridinyl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 166600976
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
CID 16908975
3-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54875385
2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134698115
5-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60948305
[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 97369106

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone (CID 97469046) is 2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone is CCOCC(=O)N1CCN(Cc2csc(C)n2)c2ncccc2C1.
What is the InChIKey of 2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone?
The InChIKey is KKCFCSNQKDSNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-3-23-11-16(22)20-7-8-21(10-15-12-24-13(2)19-15)17-14(9-20)5-4-6-18-17/h4-6,12H,3,7-11H2,1-2H3.
What are the key properties of 2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone?
2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone has a molecular weight of 346.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone is sourced from PubChem (CID 97469046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).