(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide

C20H29N5O3S — CID 8885960

IUPAC(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
SMILESCOCCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C20H29N5O3S/c1-14(17(26)21-18(27)22-20(2,3)4)29-19-24-23-16(25(19)11-12-28-5)13-15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H2,21,22,26,27)/t14-/m1/s1
InChIKeyCHBSNLDVVDPOIB-CQSZACIVSA-N
MW419.55 g/mol
LogP2.62
Rot. Bonds8

About (2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide

(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide (PubChem CID 8885960) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is (2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
PubChem CID8885960
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
SMILESCOCCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C20H29N5O3S/c1-14(17(26)21-18(27)22-20(2,3)4)29-19-24-23-16(25(19)11-12-28-5)13-15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H2,21,22,26,27)/t14-/m1/s1
InChIKeyCHBSNLDVVDPOIB-CQSZACIVSA-N
XLogP2.62
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8885936
(2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
CID 8885926
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7681702
1-[(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 8885901
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40917769
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7363140
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 7681946
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888277
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 126221799
(2R)-N-(tert-butylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888410
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815371

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide (CID 8885960) is (2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide is COCCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of (2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
The InChIKey is CHBSNLDVVDPOIB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-14(17(26)21-18(27)22-20(2,3)4)29-19-24-23-16(25(19)11-12-28-5)13-15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H2,21,22,26,27)/t14-/m1/s1.
What are the key properties of (2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide has a molecular weight of 419.55 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide is sourced from PubChem (CID 8885960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).