N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide

C29H37N7O2S — CID 74982810

IUPACN-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
SMILESCC(C)(N)c1cccc(CC(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc3ccccc3)s2)c1
InChIInChI=1S/C29H37N7O2S/c1-29(2,32)22-12-8-11-21(17-22)19-26(38)34-28-36-35-27(39-28)14-7-6-13-23(30)15-16-24(31)33-25(37)18-20-9-4-3-5-10-20/h3-5,8-12,15-17H,6-7,13-14,18-19,30-32H2,1-2H3,(H,33,37)(H,34,36,38)/b23-15-,24-16+
InChIKeyBUDPEAWKTMHPFI-REPVBDINSA-N
MW547.73 g/mol
LogP3.63
Rot. Bonds13

About N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide

N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide (PubChem CID 74982810) has the molecular formula C29H37N7O2S and a molecular weight of 547.73 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
PubChem CID74982810
Molecular FormulaC29H37N7O2S
Molecular Weight547.73 g/mol
Exact Mass547.27
IUPAC NameN-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
SMILESCC(C)(N)c1cccc(CC(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc3ccccc3)s2)c1
InChIInChI=1S/C29H37N7O2S/c1-29(2,32)22-12-8-11-21(17-22)19-26(38)34-28-36-35-27(39-28)14-7-6-13-23(30)15-16-24(31)33-25(37)18-20-9-4-3-5-10-20/h3-5,8-12,15-17H,6-7,13-14,18-19,30-32H2,1-2H3,(H,33,37)(H,34,36,38)/b23-15-,24-16+
InChIKeyBUDPEAWKTMHPFI-REPVBDINSA-N
XLogP3.63
TPSA162.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.73
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide?
The IUPAC name of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide (CID 74982810) is N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide.
What is the SMILES notation for N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide?
The canonical SMILES for N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide is CC(C)(N)c1cccc(CC(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc3ccccc3)s2)c1.
What is the InChIKey of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide?
The InChIKey is BUDPEAWKTMHPFI-REPVBDINSA-N. The full InChI is InChI=1S/C29H37N7O2S/c1-29(2,32)22-12-8-11-21(17-22)19-26(38)34-28-36-35-27(39-28)14-7-6-13-23(30)15-16-24(31)33-25(37)18-20-9-4-3-5-10-20/h3-5,8-12,15-17H,6-7,13-14,18-19,30-32H2,1-2H3,(H,33,37)(H,34,36,38)/b23-15-,24-16+.
What are the key properties of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide?
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide has a molecular weight of 547.73 g/mol, XLogP of 3.63, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide is sourced from PubChem (CID 74982810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).