N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide

C27H30N8O7S3 — CID 4111405

IUPACN-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C27H30N8O7S3/c1-17-30-32-26(44-17)29-24(36)16-43-27-33-31-23(35(27)21-14-19(40-2)6-9-22(21)41-3)15-28-25(37)18-4-7-20(8-5-18)45(38,39)34-10-12-42-13-11-34/h4-9,14H,10-13,15-16H2,1-3H3,(H,28,37)(H,29,32,36)
InChIKeyRFPZDTJLHPNYEW-UHFFFAOYSA-N
MW674.79 g/mol
LogP2.13
Rot. Bonds12

About N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide

N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 4111405) has the molecular formula C27H30N8O7S3 and a molecular weight of 674.79 g/mol. Its IUPAC name is N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID4111405
Molecular FormulaC27H30N8O7S3
Molecular Weight674.79 g/mol
Exact Mass674.14
IUPAC NameN-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C27H30N8O7S3/c1-17-30-32-26(44-17)29-24(36)16-43-27-33-31-23(35(27)21-14-19(40-2)6-9-22(21)41-3)15-28-25(37)18-4-7-20(8-5-18)45(38,39)34-10-12-42-13-11-34/h4-9,14H,10-13,15-16H2,1-3H3,(H,28,37)(H,29,32,36)
InChIKeyRFPZDTJLHPNYEW-UHFFFAOYSA-N
XLogP2.13
TPSA179.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 44912590
N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 16815430
N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43948381
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 43948291
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43948272
N-[[4-(2,5-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5159611
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 43948214
N-[[4-(2,5-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 4119349
N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43948366
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4146769
N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 4611533
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 5086144

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide (CID 4111405) is N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide is COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2nnc(C)s2)c1.
What is the InChIKey of N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is RFPZDTJLHPNYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O7S3/c1-17-30-32-26(44-17)29-24(36)16-43-27-33-31-23(35(27)21-14-19(40-2)6-9-22(21)41-3)15-28-25(37)18-4-7-20(8-5-18)45(38,39)34-10-12-42-13-11-34/h4-9,14H,10-13,15-16H2,1-3H3,(H,28,37)(H,29,32,36).
What are the key properties of N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?
N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 674.79 g/mol, XLogP of 2.13, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 4111405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).