(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C21H25N5O3S3 — CID 40862433

IUPAC(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H25N5O3S3/c1-15(31-21-24-23-19(25(21)2)14-17-6-5-13-30-17)20(27)22-16-7-9-18(10-8-16)32(28,29)26-11-3-4-12-26/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,22,27)/t15-/m1/s1
InChIKeyBQBNCRVDFHWJMD-OAHLLOKOSA-N
MW491.66 g/mol
LogP3.37
Rot. Bonds8

About (2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 40862433) has the molecular formula C21H25N5O3S3 and a molecular weight of 491.66 g/mol. Its IUPAC name is (2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID40862433
Molecular FormulaC21H25N5O3S3
Molecular Weight491.66 g/mol
Exact Mass491.11
IUPAC Name(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H25N5O3S3/c1-15(31-21-24-23-19(25(21)2)14-17-6-5-13-30-17)20(27)22-16-7-9-18(10-8-16)32(28,29)26-11-3-4-12-26/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,22,27)/t15-/m1/s1
InChIKeyBQBNCRVDFHWJMD-OAHLLOKOSA-N
XLogP3.37
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7360180
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 16511417
(2S)-N-(4-ethylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7742421
N-carbamoyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16511422
(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8942115
(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8881609
(2R)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8516869
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40529308
(2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41141675
(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8718360
(2S)-N-(2-methoxyethyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8941980
(2R)-N-(2-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7360202

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 40862433) is (2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is C[C@@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is BQBNCRVDFHWJMD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5O3S3/c1-15(31-21-24-23-19(25(21)2)14-17-6-5-13-30-17)20(27)22-16-7-9-18(10-8-16)32(28,29)26-11-3-4-12-26/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,22,27)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 491.66 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 40862433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).