N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide

C28H29N5O3S2 — CID 23958785

IUPACN-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(Nc4ccc(C(C)C)cc4)s3)cc2)cc1
InChIInChI=1S/C28H29N5O3S2/c1-4-36-24-15-13-22(14-16-24)30-26(35)20-7-11-21(12-8-20)29-25(34)17-37-28-33-32-27(38-28)31-23-9-5-19(6-10-23)18(2)3/h5-16,18H,4,17H2,1-3H3,(H,29,34)(H,30,35)(H,31,32)
InChIKeyHIHGUELVEUQGBE-UHFFFAOYSA-N
MW547.71 g/mol
LogP6.79
Rot. Bonds11

About N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide

N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 23958785) has the molecular formula C28H29N5O3S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID23958785
Molecular FormulaC28H29N5O3S2
Molecular Weight547.71 g/mol
Exact Mass547.17
IUPAC NameN-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(Nc4ccc(C(C)C)cc4)s3)cc2)cc1
InChIInChI=1S/C28H29N5O3S2/c1-4-36-24-15-13-22(14-16-24)30-26(35)20-7-11-21(12-8-20)29-25(34)17-37-28-33-32-27(38-28)31-23-9-5-19(6-10-23)18(2)3/h5-16,18H,4,17H2,1-3H3,(H,29,34)(H,30,35)(H,31,32)
InChIKeyHIHGUELVEUQGBE-UHFFFAOYSA-N
XLogP6.79
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 23876822
4-ethoxy-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4135306
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide
CID 18553037
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide
CID 44956537
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 23769335
4-ethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 673574
4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100763253
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 23733304
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4805146
N-(4-propan-2-ylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8909930

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide (CID 23958785) is N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide is CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(Nc4ccc(C(C)C)cc4)s3)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is HIHGUELVEUQGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S2/c1-4-36-24-15-13-22(14-16-24)30-26(35)20-7-11-21(12-8-20)29-25(34)17-37-28-33-32-27(38-28)31-23-9-5-19(6-10-23)18(2)3/h5-16,18H,4,17H2,1-3H3,(H,29,34)(H,30,35)(H,31,32).
What are the key properties of N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 547.71 g/mol, XLogP of 6.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 23958785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).