2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C34H46N8O2S2 — CID 90186088

IUPAC2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCN(CC)c1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)CC5=CC=CC(N(CC)CC)C5)s4)C3)s2)c1
InChIInChI=1S/C34H46N8O2S2/c1-5-41(6-2)27-16-9-12-23(18-27)20-29(43)35-33-39-37-31(45-33)25-14-11-15-26(22-25)32-38-40-34(46-32)36-30(44)21-24-13-10-17-28(19-24)42(7-3)8-4/h9-10,12-13,16-18,25-26,28H,5-8,11,14-15,19-22H2,1-4H3,(H,35,39,43)(H,36,40,44)/t25-,26-,28?/m0/s1
InChIKeyBIDODEPIGFVNCL-QIELNMHASA-N
MW662.93 g/mol
LogP6.78
Rot. Bonds14

About 2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90186088) has the molecular formula C34H46N8O2S2 and a molecular weight of 662.93 g/mol. Its IUPAC name is 2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID90186088
Molecular FormulaC34H46N8O2S2
Molecular Weight662.93 g/mol
Exact Mass662.32
IUPAC Name2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCN(CC)c1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)CC5=CC=CC(N(CC)CC)C5)s4)C3)s2)c1
InChIInChI=1S/C34H46N8O2S2/c1-5-41(6-2)27-16-9-12-23(18-27)20-29(43)35-33-39-37-31(45-33)25-14-11-15-26(22-25)32-38-40-34(46-32)36-30(44)21-24-13-10-17-28(19-24)42(7-3)8-4/h9-10,12-13,16-18,25-26,28H,5-8,11,14-15,19-22H2,1-4H3,(H,35,39,43)(H,36,40,44)/t25-,26-,28?/m0/s1
InChIKeyBIDODEPIGFVNCL-QIELNMHASA-N
XLogP6.78
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.93
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Related Compounds

N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2-[3-(dimethylamino)phenyl]acetamide
CID 135234164
2-(3-chlorophenyl)-N-[5-[3-[5-[[2-(3-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123847431
2-[3-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123890028
N-[5-[(1S,3S)-3-[5-[[2-[3-[bis(2-fluoroethyl)amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetamide
CID 144630854
2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(3-fluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90186071
2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123530927
2-(3-cyanophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90165642
2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118444073
2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118444061
N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 86719123
2-(3-piperidin-4-ylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-piperidin-4-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163405
2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 162572561

Frequently Asked Questions

What is the IUPAC name of 2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90186088) is 2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is CCN(CC)c1cccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)CC5=CC=CC(N(CC)CC)C5)s4)C3)s2)c1.
What is the InChIKey of 2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is BIDODEPIGFVNCL-QIELNMHASA-N. The full InChI is InChI=1S/C34H46N8O2S2/c1-5-41(6-2)27-16-9-12-23(18-27)20-29(43)35-33-39-37-31(45-33)25-14-11-15-26(22-25)32-38-40-34(46-32)36-30(44)21-24-13-10-17-28(19-24)42(7-3)8-4/h9-10,12-13,16-18,25-26,28H,5-8,11,14-15,19-22H2,1-4H3,(H,35,39,43)(H,36,40,44)/t25-,26-,28?/m0/s1.
What are the key properties of 2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 662.93 g/mol, XLogP of 6.78, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diethylamino)cyclohexa-1,3-dien-1-yl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90186088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).