N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide

C35H45N5O6S — CID 170592104

IUPACN-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide
SMILESCCCC/C(=N\C(C)=C(/C)CC(=O)N1CCOCC1)N(C=O)Cc1ccc(-c2ccccc2SN(O)c2noc(C)c2C)c(CO)c1
InChIInChI=1S/C35H45N5O6S/c1-6-7-12-33(36-26(4)24(2)19-34(43)38-15-17-45-18-16-38)39(23-42)21-28-13-14-30(29(20-28)22-41)31-10-8-9-11-32(31)47-40(44)35-25(3)27(5)46-37-35/h8-11,13-14,20,23,41,44H,6-7,12,15-19,21-22H2,1-5H3/b26-24+,36-33+
InChIKeyFIGDNBVLPUUWGB-DKIGYEMFSA-N
MW663.84 g/mol
LogP6.44
Rot. Bonds14

About N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide

N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide (PubChem CID 170592104) has the molecular formula C35H45N5O6S and a molecular weight of 663.84 g/mol. Its IUPAC name is N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide
PubChem CID170592104
Molecular FormulaC35H45N5O6S
Molecular Weight663.84 g/mol
Exact Mass663.31
IUPAC NameN-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide
SMILESCCCC/C(=N\C(C)=C(/C)CC(=O)N1CCOCC1)N(C=O)Cc1ccc(-c2ccccc2SN(O)c2noc(C)c2C)c(CO)c1
InChIInChI=1S/C35H45N5O6S/c1-6-7-12-33(36-26(4)24(2)19-34(43)38-15-17-45-18-16-38)39(23-42)21-28-13-14-30(29(20-28)22-41)31-10-8-9-11-32(31)47-40(44)35-25(3)27(5)46-37-35/h8-11,13-14,20,23,41,44H,6-7,12,15-19,21-22H2,1-5H3/b26-24+,36-33+
InChIKeyFIGDNBVLPUUWGB-DKIGYEMFSA-N
XLogP6.44
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.84
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid
CID 170592249
N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide
CID 142329752
3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane
CID 170592372
1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one
CID 170592192
2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
CID 157129433
ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate
CID 91239065
1-morpholin-4-yl-3-(4-phenylbutan-2-ylamino)propan-1-one
CID 115676486
N-[(3-methylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanamide
CID 108943433
2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-1-morpholin-4-ylethanone
CID 81374136
ethyl 2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoate
CID 54959986
2-[benzyl(propyl)amino]-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 46671885
N-[(4-methylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanamide
CID 108943434

Frequently Asked Questions

What is the IUPAC name of N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide?
The IUPAC name of N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide (CID 170592104) is N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide.
What is the SMILES notation for N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide?
The canonical SMILES for N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide is CCCC/C(=N\C(C)=C(/C)CC(=O)N1CCOCC1)N(C=O)Cc1ccc(-c2ccccc2SN(O)c2noc(C)c2C)c(CO)c1.
What is the InChIKey of N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide?
The InChIKey is FIGDNBVLPUUWGB-DKIGYEMFSA-N. The full InChI is InChI=1S/C35H45N5O6S/c1-6-7-12-33(36-26(4)24(2)19-34(43)38-15-17-45-18-16-38)39(23-42)21-28-13-14-30(29(20-28)22-41)31-10-8-9-11-32(31)47-40(44)35-25(3)27(5)46-37-35/h8-11,13-14,20,23,41,44H,6-7,12,15-19,21-22H2,1-5H3/b26-24+,36-33+.
What are the key properties of N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide?
N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide has a molecular weight of 663.84 g/mol, XLogP of 6.44, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide is sourced from PubChem (CID 170592104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).