2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide

C28H32N6O3S2 — CID 135234111

IUPAC2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESC=C(Cc1ccc(OC)cc1)Nc1nnc(C2CCC(c3nnc(NC(=O)CC4=CC=C(OC)CC4)s3)C2)s1
InChIInChI=1S/C28H32N6O3S2/c1-17(14-18-4-10-22(36-2)11-5-18)29-27-33-31-25(38-27)20-8-9-21(16-20)26-32-34-28(39-26)30-24(35)15-19-6-12-23(37-3)13-7-19/h4-6,10-12,20-21H,1,7-9,13-16H2,2-3H3,(H,29,33)(H,30,34,35)
InChIKeyRBFRXYNZYNZAMV-UHFFFAOYSA-N
MW564.74 g/mol
LogP6.20
Rot. Bonds11

About 2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 135234111) has the molecular formula C28H32N6O3S2 and a molecular weight of 564.74 g/mol. Its IUPAC name is 2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID135234111
Molecular FormulaC28H32N6O3S2
Molecular Weight564.74 g/mol
Exact Mass564.20
IUPAC Name2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESC=C(Cc1ccc(OC)cc1)Nc1nnc(C2CCC(c3nnc(NC(=O)CC4=CC=C(OC)CC4)s3)C2)s1
InChIInChI=1S/C28H32N6O3S2/c1-17(14-18-4-10-22(36-2)11-5-18)29-27-33-31-25(38-27)20-8-9-21(16-20)26-32-34-28(39-26)30-24(35)15-19-6-12-23(37-3)13-7-19/h4-6,10-12,20-21H,1,7-9,13-16H2,2-3H3,(H,29,33)(H,30,34,35)
InChIKeyRBFRXYNZYNZAMV-UHFFFAOYSA-N
XLogP6.20
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Related Compounds

2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide
CID 123676058
1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate
CID 144630866
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-(2-fluoro-5-methoxyphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-fluoro-5-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163388
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-[4-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123984378
2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163263
2-pyridin-4-yl-N-[5-[3-[5-[(2-pyridin-4-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123473896
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 35540738
2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163300
N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 157247322
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 32865071

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 135234111) is 2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide is C=C(Cc1ccc(OC)cc1)Nc1nnc(C2CCC(c3nnc(NC(=O)CC4=CC=C(OC)CC4)s3)C2)s1.
What is the InChIKey of 2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is RBFRXYNZYNZAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S2/c1-17(14-18-4-10-22(36-2)11-5-18)29-27-33-31-25(38-27)20-8-9-21(16-20)26-32-34-28(39-26)30-24(35)15-19-6-12-23(37-3)13-7-19/h4-6,10-12,20-21H,1,7-9,13-16H2,2-3H3,(H,29,33)(H,30,34,35).
What are the key properties of 2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 564.74 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[5-[3-[5-[3-(4-methoxyphenyl)prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 135234111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).