N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H29N5O3S — CID 7146350

IUPACN-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCn1c(SCC(=O)NC(=O)N[C@H](C)CC)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H29N5O3S/c1-5-7-12-25-18(15-8-10-16(28-4)11-9-15)23-24-20(25)29-13-17(26)22-19(27)21-14(3)6-2/h8-11,14H,5-7,12-13H2,1-4H3,(H2,21,22,26,27)/t14-/m1/s1
InChIKeyOFOCJRGMCRTDGU-CQSZACIVSA-N
MW419.55 g/mol
LogP3.47
Rot. Bonds10

About N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7146350) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7146350
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC NameN-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCn1c(SCC(=O)NC(=O)N[C@H](C)CC)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H29N5O3S/c1-5-7-12-25-18(15-8-10-16(28-4)11-9-15)23-24-20(25)29-13-17(26)22-19(27)21-14(3)6-2/h8-11,14H,5-7,12-13H2,1-4H3,(H2,21,22,26,27)/t14-/m1/s1
InChIKeyOFOCJRGMCRTDGU-CQSZACIVSA-N
XLogP3.47
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813046
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146297
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146296
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7581092
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide
CID 55524400
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2524759
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7813220
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7146344
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2611879
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895668
(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7146312
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2524684

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7146350) is N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCn1c(SCC(=O)NC(=O)N[C@H](C)CC)nnc1-c1ccc(OC)cc1.
What is the InChIKey of N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OFOCJRGMCRTDGU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-5-7-12-25-18(15-8-10-16(28-4)11-9-15)23-24-20(25)29-13-17(26)22-19(27)21-14(3)6-2/h8-11,14H,5-7,12-13H2,1-4H3,(H2,21,22,26,27)/t14-/m1/s1.
What are the key properties of N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 419.55 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7146350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).