N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide

C19H23N7O2S2 — CID 23390922

IUPACN-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
SMILES[C-]#[N+]CSc1nnc(/N=N/c2ccc(N(CCC=O)C(C)CC)cc2NC(C)=O)s1
InChIInChI=1S/C19H23N7O2S2/c1-5-13(2)26(9-6-10-27)15-7-8-16(17(11-15)21-14(3)28)22-23-18-24-25-19(30-18)29-12-20-4/h7-8,10-11,13H,5-6,9,12H2,1-3H3,(H,21,28)/b23-22+
InChIKeyZUIQHWNEFSJPEG-GHVJWSGMSA-N
MW445.57 g/mol
LogP5.07
Rot. Bonds11

About N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide

N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide (PubChem CID 23390922) has the molecular formula C19H23N7O2S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
PubChem CID23390922
Molecular FormulaC19H23N7O2S2
Molecular Weight445.57 g/mol
Exact Mass445.14
IUPAC NameN-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
SMILES[C-]#[N+]CSc1nnc(/N=N/c2ccc(N(CCC=O)C(C)CC)cc2NC(C)=O)s1
InChIInChI=1S/C19H23N7O2S2/c1-5-13(2)26(9-6-10-27)15-7-8-16(17(11-15)21-14(3)28)22-23-18-24-25-19(30-18)29-12-20-4/h7-8,10-11,13H,5-6,9,12H2,1-3H3,(H,21,28)/b23-22+
InChIKeyZUIQHWNEFSJPEG-GHVJWSGMSA-N
XLogP5.07
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate
CID 90138073
N-[5-[1-(1-cyanoethoxy)propan-2-yl-ethylamino]-2-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]acetamide
CID 23215017
N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide
CID 59386405
5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane
CID 160696792
N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide
CID 59270629
N-[2-[(6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 59057718
N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide
CID 3019660
lithium N-[2-[(4-ethenylsulfonyl-2-oxidoperoxysulfanylphenyl)diazenyl]-5-[ethyl(2-isocyanoethyl)amino]phenyl]acetamide
CID 22886079
methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate
CID 90068672
N-[2-[(4,6-dibromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-5-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 59057721
ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
CID 101136112
N-[5-(diethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]acetamide
CID 102191514

Frequently Asked Questions

What is the IUPAC name of N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide (CID 23390922) is N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide is [C-]#[N+]CSc1nnc(/N=N/c2ccc(N(CCC=O)C(C)CC)cc2NC(C)=O)s1.
What is the InChIKey of N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The InChIKey is ZUIQHWNEFSJPEG-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H23N7O2S2/c1-5-13(2)26(9-6-10-27)15-7-8-16(17(11-15)21-14(3)28)22-23-18-24-25-19(30-18)29-12-20-4/h7-8,10-11,13H,5-6,9,12H2,1-3H3,(H,21,28)/b23-22+.
What are the key properties of N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[butan-2-yl(3-oxopropyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide is sourced from PubChem (CID 23390922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).