N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide

C24H32F3N9O2S — CID 177337296

IUPACN-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
SMILESN/C=C\C=C(/N)N1CCC(Nc2nnc(NC(=O)CN3CCN(Cc4cccc(OC(F)(F)F)c4)CC3)s2)C1
InChIInChI=1S/C24H32F3N9O2S/c25-24(26,27)38-19-4-1-3-17(13-19)14-34-9-11-35(12-10-34)16-21(37)31-23-33-32-22(39-23)30-18-6-8-36(15-18)20(29)5-2-7-28/h1-5,7,13,18H,6,8-12,14-16,28-29H2,(H,30,32)(H,31,33,37)/b7-2-,20-5+
InChIKeyCBKJOVOTPLMFKV-WSTJXYCTSA-N
MW567.64 g/mol
LogP1.95
Rot. Bonds10

About N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide

N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide (PubChem CID 177337296) has the molecular formula C24H32F3N9O2S and a molecular weight of 567.64 g/mol. Its IUPAC name is N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
PubChem CID177337296
Molecular FormulaC24H32F3N9O2S
Molecular Weight567.64 g/mol
Exact Mass567.24
IUPAC NameN-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
SMILESN/C=C\C=C(/N)N1CCC(Nc2nnc(NC(=O)CN3CCN(Cc4cccc(OC(F)(F)F)c4)CC3)s2)C1
InChIInChI=1S/C24H32F3N9O2S/c25-24(26,27)38-19-4-1-3-17(13-19)14-34-9-11-35(12-10-34)16-21(37)31-23-33-32-22(39-23)30-18-6-8-36(15-18)20(29)5-2-7-28/h1-5,7,13,18H,6,8-12,14-16,28-29H2,(H,30,32)(H,31,33,37)/b7-2-,20-5+
InChIKeyCBKJOVOTPLMFKV-WSTJXYCTSA-N
XLogP1.95
TPSA137.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide (CID 177337296) is N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide is N/C=C\C=C(/N)N1CCC(Nc2nnc(NC(=O)CN3CCN(Cc4cccc(OC(F)(F)F)c4)CC3)s2)C1.
What is the InChIKey of N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide?
The InChIKey is CBKJOVOTPLMFKV-WSTJXYCTSA-N. The full InChI is InChI=1S/C24H32F3N9O2S/c25-24(26,27)38-19-4-1-3-17(13-19)14-34-9-11-35(12-10-34)16-21(37)31-23-33-32-22(39-23)30-18-6-8-36(15-18)20(29)5-2-7-28/h1-5,7,13,18H,6,8-12,14-16,28-29H2,(H,30,32)(H,31,33,37)/b7-2-,20-5+.
What are the key properties of N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide?
N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide has a molecular weight of 567.64 g/mol, XLogP of 1.95, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 177337296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).