7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

C21H22ClN5OS — CID 88943318

IUPAC7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCCN1CCCN(C(=O)Nc2nc(C)cs2)c2nc(-c3cccc(Cl)c3)ccc21
InChIInChI=1S/C21H22ClN5OS/c1-3-26-10-5-11-27(21(28)25-20-23-14(2)13-29-20)19-18(26)9-8-17(24-19)15-6-4-7-16(22)12-15/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,23,25,28)
InChIKeyBDJGBWOIUSYKRU-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.44
Rot. Bonds3

About 7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 88943318) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID88943318
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCCN1CCCN(C(=O)Nc2nc(C)cs2)c2nc(-c3cccc(Cl)c3)ccc21
InChIInChI=1S/C21H22ClN5OS/c1-3-26-10-5-11-27(21(28)25-20-23-14(2)13-29-20)19-18(26)9-8-17(24-19)15-6-4-7-16(22)12-15/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,23,25,28)
InChIKeyBDJGBWOIUSYKRU-UHFFFAOYSA-N
XLogP5.44
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide with MolForge

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Related Compounds

N2-(3-pyridyl)-4-(3-chlorophenyl)-1,3-thiazol-2-amine
CID 2740205
N-(3-{2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl}phenyl)acetamide
CID 2215490
N-(4-tert-butyl-1,3-thiazol-2-yl)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane-1-carboxamide
CID 25266390
1-[(3-Chlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405158
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 89421561
N-[4-[2-[(5-chloropyridin-2-yl)amino]-1,3-thiazol-4-yl]phenyl]acetamide
CID 972726
3-(3,5-Dichloro-4-pyridinyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
CID 44530394
US20230293517, Example 3.8
CID 162688117
US20230293517, Example 3.2
CID 162688319
US20230293517, Example 5.5
CID 162688390
US20230293517, Example 3.6
CID 162688418
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 89421171

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of 7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 88943318) is 7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for 7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for 7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is CCN1CCCN(C(=O)Nc2nc(C)cs2)c2nc(-c3cccc(Cl)c3)ccc21.
What is the InChIKey of 7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is BDJGBWOIUSYKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-3-26-10-5-11-27(21(28)25-20-23-14(2)13-29-20)19-18(26)9-8-17(24-19)15-6-4-7-16(22)12-15/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,23,25,28).
What are the key properties of 7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-1-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 88943318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).