N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate

C29H50N4O7S2 — CID 145382776

IUPACN-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate
SMILESCC.CCSS/C(CCOC(=O)CCC(=O)O)=C(/C)N(C)C.CN(C(=O)c1ccc2nonc2c1)C1CCCCC1.O.[H][H]
InChIInChI=1S/C14H17N3O2.C13H23NO4S2.C2H6.H2O.H2/c1-17(11-5-3-2-4-6-11)14(18)10-7-8-12-13(9-10)16-19-15-12;1-5-19-20-11(10(2)14(3)4)8-9-18-13(17)7-6-12(15)16;1-2;;/h7-9,11H,2-6H2,1H3;5-9H2,1-4H3,(H,15,16);1-2H3;1H2;1H/b;11-10-;;;
InChIKeyXBHIDDVUJCTZCA-SPQCVTJBSA-N
MW630.87 g/mol
LogP6.05
Rot. Bonds12

About N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate

N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate (PubChem CID 145382776) has the molecular formula C29H50N4O7S2 and a molecular weight of 630.87 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate
PubChem CID145382776
Molecular FormulaC29H50N4O7S2
Molecular Weight630.87 g/mol
Exact Mass630.31
IUPAC NameN-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate
SMILESCC.CCSS/C(CCOC(=O)CCC(=O)O)=C(/C)N(C)C.CN(C(=O)c1ccc2nonc2c1)C1CCCCC1.O.[H][H]
InChIInChI=1S/C14H17N3O2.C13H23NO4S2.C2H6.H2O.H2/c1-17(11-5-3-2-4-6-11)14(18)10-7-8-12-13(9-10)16-19-15-12;1-5-19-20-11(10(2)14(3)4)8-9-18-13(17)7-6-12(15)16;1-2;;/h7-9,11H,2-6H2,1H3;5-9H2,1-4H3,(H,15,16);1-2H3;1H2;1H/b;11-10-;;;
InChIKeyXBHIDDVUJCTZCA-SPQCVTJBSA-N
XLogP6.05
TPSA157.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate with MolForge

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Related Compounds

5-O-[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(butyldisulfanyl)-4-[formyl(methyl)amino]pent-3-enyl] pentanedioate
CID 138455961
N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 25103066
5-O-[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(1-phenylethyldisulfanyl)pent-3-enyl] pentanedioate
CID 138455970
5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-3-(ethyldisulfanyl)-4-[ethyl(formyl)amino]pent-3-enyl] pentanedioate
CID 158248707
N-(3-hydroxycyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 67387541
2-[[4-[2,1,3-benzoxadiazole-5-carbonyl(methyl)amino]cyclohexyl]amino]acetic acid
CID 91125463
N-(4-hydroxy-4-methylcyclohexyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 25103069
5-O-[4-[2H-benzimidazole-5-carbonyl(methyl)amino]cyclohexyl] 1-O-[(Z)-4-[formyl(methyl)amino]-3-(2-methylpropyldisulfanyl)pent-3-enyl] pentanedioate
CID 159184159
N-ethyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carboxamide
CID 25104170
N-(2-hydroxyoxan-4-yl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 25102949
N-cyclohexyl-3-ethyl-N-methylbenzamide
CID 70929086
N-cyclohexyl-N-methyl-4-pentoxybenzamide
CID 112760417

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate?
The IUPAC name of N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate (CID 145382776) is N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate.
What is the SMILES notation for N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate?
The canonical SMILES for N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate is CC.CCSS/C(CCOC(=O)CCC(=O)O)=C(/C)N(C)C.CN(C(=O)c1ccc2nonc2c1)C1CCCCC1.O.[H][H].
What is the InChIKey of N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate?
The InChIKey is XBHIDDVUJCTZCA-SPQCVTJBSA-N. The full InChI is InChI=1S/C14H17N3O2.C13H23NO4S2.C2H6.H2O.H2/c1-17(11-5-3-2-4-6-11)14(18)10-7-8-12-13(9-10)16-19-15-12;1-5-19-20-11(10(2)14(3)4)8-9-18-13(17)7-6-12(15)16;1-2;;/h7-9,11H,2-6H2,1H3;5-9H2,1-4H3,(H,15,16);1-2H3;1H2;1H/b;11-10-;;;.
What are the key properties of N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate?
N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate has a molecular weight of 630.87 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide;4-[(Z)-4-(dimethylamino)-3-(ethyldisulfanyl)pent-3-enoxy]-4-oxobutanoic acid;ethane;molecular hydrogen;hydrate is sourced from PubChem (CID 145382776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).