N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane

C37H53ClN6O3S — CID 144853228

IUPACN-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane
SMILESCC.CCNC=O.Cc1ccc(S(C)(C)C)cc1.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(OCCCCNC=O)ccc21
InChIInChI=1S/C22H24ClN5O2.C10H16S.C3H7NO.C2H6/c1-15(24)28-20-9-8-18(30-11-3-2-10-26-14-29)12-19(20)22(27-13-21(28)25)16-4-6-17(23)7-5-16;1-9-5-7-10(8-6-9)11(2,3)4;1-2-4-3-5;1-2/h4-9,12,14,24-25H,2-3,10-11,13H2,1H3,(H,26,29);5-8H,1-4H3;3H,2H2,1H3,(H,4,5);1-2H3/b24-15+,25-21+;;;
InChIKeyUEZYWQYJSHCAAJ-VBYOQZRFSA-N
MW697.39 g/mol
LogP7.70
Rot. Bonds11

About N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane

N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane (PubChem CID 144853228) has the molecular formula C37H53ClN6O3S and a molecular weight of 697.39 g/mol. Its IUPAC name is N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane.

Molecular Properties

Compound NameN-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane
PubChem CID144853228
Molecular FormulaC37H53ClN6O3S
Molecular Weight697.39 g/mol
Exact Mass696.36
IUPAC NameN-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane
SMILESCC.CCNC=O.Cc1ccc(S(C)(C)C)cc1.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(OCCCCNC=O)ccc21
InChIInChI=1S/C22H24ClN5O2.C10H16S.C3H7NO.C2H6/c1-15(24)28-20-9-8-18(30-11-3-2-10-26-14-29)12-19(20)22(27-13-21(28)25)16-4-6-17(23)7-5-16;1-9-5-7-10(8-6-9)11(2,3)4;1-2-4-3-5;1-2/h4-9,12,14,24-25H,2-3,10-11,13H2,1H3,(H,26,29);5-8H,1-4H3;3H,2H2,1H3,(H,4,5);1-2H3/b24-15+,25-21+;;;
InChIKeyUEZYWQYJSHCAAJ-VBYOQZRFSA-N
XLogP7.70
TPSA130.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.39
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide
CID 144545974
N-[2-[2-[2-[2-[2-[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybenzamide
CID 144853127
5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine
CID 144853430
N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
CID 144853761
[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
CID 162724468
[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491
4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol
CID 137161099
2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide
CID 144853109
tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate
CID 144853217
N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide
CID 144546326
2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone
CID 144853110
3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide
CID 144853318

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane?
The IUPAC name of N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane (CID 144853228) is N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane.
What is the SMILES notation for N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane?
The canonical SMILES for N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane is CC.CCNC=O.Cc1ccc(S(C)(C)C)cc1.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(OCCCCNC=O)ccc21.
What is the InChIKey of N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane?
The InChIKey is UEZYWQYJSHCAAJ-VBYOQZRFSA-N. The full InChI is InChI=1S/C22H24ClN5O2.C10H16S.C3H7NO.C2H6/c1-15(24)28-20-9-8-18(30-11-3-2-10-26-14-29)12-19(20)22(27-13-21(28)25)16-4-6-17(23)7-5-16;1-9-5-7-10(8-6-9)11(2,3)4;1-2-4-3-5;1-2/h4-9,12,14,24-25H,2-3,10-11,13H2,1H3,(H,26,29);5-8H,1-4H3;3H,2H2,1H3,(H,4,5);1-2H3/b24-15+,25-21+;;;.
What are the key properties of N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane?
N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane has a molecular weight of 697.39 g/mol, XLogP of 7.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane is sourced from PubChem (CID 144853228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).