ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate

C22H20N4O3S2 — CID 55427242

IUPACethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1sc(-c2ccsc2)nc1C
InChIInChI=1S/C22H20N4O3S2/c1-4-29-22(28)17-12(2)23-15-7-5-6-8-16(15)25-19(17)26-20(27)18-13(3)24-21(31-18)14-9-10-30-11-14/h5-11,23H,4H2,1-3H3,(H,25,26,27)
InChIKeyBCAKPOKSZRRLFJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.90
Rot. Bonds4

About ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate

ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 55427242) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID55427242
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Nameethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1sc(-c2ccsc2)nc1C
InChIInChI=1S/C22H20N4O3S2/c1-4-29-22(28)17-12(2)23-15-7-5-6-8-16(15)25-19(17)26-20(27)18-13(3)24-21(31-18)14-9-10-30-11-14/h5-11,23H,4H2,1-3H3,(H,25,26,27)
InChIKeyBCAKPOKSZRRLFJ-UHFFFAOYSA-N
XLogP4.90
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55755581
ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55413279
ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55537125
ethyl 2-methyl-4-[(4-methylsulfonylbenzoyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55339734
4-methyl-N-phenyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 8871070
ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 71904405
ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 7765707
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
N'-(4-ethoxybenzoyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbohydrazide
CID 9086489
N-(2-methoxyethyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 17489055
4-methyl-N-(2-methylbutan-2-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 47119834
4-methyl-N-(3-methyl-2-pyridinyl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 35033188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate (CID 55427242) is ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1sc(-c2ccsc2)nc1C.
What is the InChIKey of ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is BCAKPOKSZRRLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-4-29-22(28)17-12(2)23-15-7-5-6-8-16(15)25-19(17)26-20(27)18-13(3)24-21(31-18)14-9-10-30-11-14/h5-11,23H,4H2,1-3H3,(H,25,26,27).
What are the key properties of ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 55427242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).