2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

C22H30N10O2S3 — CID 147420974

IUPAC2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(N)=C/C(C)=N/CC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)Cn3nc(C)cc3C)s2)s1
InChIInChI=1S/C22H30N10O2S3/c1-13(23)9-14(2)24-11-17(33)25-21-29-27-19(36-21)5-7-35-8-6-20-28-30-22(37-20)26-18(34)12-32-16(4)10-15(3)31-32/h9-10H,5-8,11-12,23H2,1-4H3,(H,25,29,33)(H,26,30,34)/b13-9?,24-14+
InChIKeyXKFACHXJYPUXEX-CSPCPIQISA-N
MW562.75 g/mol
LogP2.62
Rot. Bonds13

About 2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 147420974) has the molecular formula C22H30N10O2S3 and a molecular weight of 562.75 g/mol. Its IUPAC name is 2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID147420974
Molecular FormulaC22H30N10O2S3
Molecular Weight562.75 g/mol
Exact Mass562.17
IUPAC Name2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(N)=C/C(C)=N/CC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)Cn3nc(C)cc3C)s2)s1
InChIInChI=1S/C22H30N10O2S3/c1-13(23)9-14(2)24-11-17(33)25-21-29-27-19(36-21)5-7-35-8-6-20-28-30-22(37-20)26-18(34)12-32-16(4)10-15(3)31-32/h9-10H,5-8,11-12,23H2,1-4H3,(H,25,29,33)(H,26,30,34)/b13-9?,24-14+
InChIKeyXKFACHXJYPUXEX-CSPCPIQISA-N
XLogP2.62
TPSA165.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 147420974) is 2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(N)=C/C(C)=N/CC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)Cn3nc(C)cc3C)s2)s1.
What is the InChIKey of 2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is XKFACHXJYPUXEX-CSPCPIQISA-N. The full InChI is InChI=1S/C22H30N10O2S3/c1-13(23)9-14(2)24-11-17(33)25-21-29-27-19(36-21)5-7-35-8-6-20-28-30-22(37-20)26-18(34)12-32-16(4)10-15(3)31-32/h9-10H,5-8,11-12,23H2,1-4H3,(H,25,29,33)(H,26,30,34)/b13-9?,24-14+.
What are the key properties of 2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 562.75 g/mol, XLogP of 2.62, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopent-3-en-2-ylideneamino)-N-[5-[2-[2-[5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 147420974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).