2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide

C21H29N5OS — CID 41404093

IUPAC2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1cc(N2CCCC2)ccc1NC(=O)CSc1nnc(C(C)C)n1C1CC1
InChIInChI=1S/C21H29N5OS/c1-14(2)20-23-24-21(26(20)16-6-7-16)28-13-19(27)22-18-9-8-17(12-15(18)3)25-10-4-5-11-25/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3,(H,22,27)
InChIKeyOIBWEVJZTQTBLT-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.38
Rot. Bonds7

About 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide

2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 41404093) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID41404093
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1cc(N2CCCC2)ccc1NC(=O)CSc1nnc(C(C)C)n1C1CC1
InChIInChI=1S/C21H29N5OS/c1-14(2)20-23-24-21(26(20)16-6-7-16)28-13-19(27)22-18-9-8-17(12-15(18)3)25-10-4-5-11-25/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3,(H,22,27)
InChIKeyOIBWEVJZTQTBLT-UHFFFAOYSA-N
XLogP4.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 16586307
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 25471921
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 24579080
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 16586256
N-cyclopentyl-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 37251718
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 17394081
N-(4-bromo-2-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46694205
N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591473
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 24591488
2-[[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide
CID 24579045
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 16961429
N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18204088

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide (CID 41404093) is 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide is Cc1cc(N2CCCC2)ccc1NC(=O)CSc1nnc(C(C)C)n1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is OIBWEVJZTQTBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-14(2)20-23-24-21(26(20)16-6-7-16)28-13-19(27)22-18-9-8-17(12-15(18)3)25-10-4-5-11-25/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3,(H,22,27).
What are the key properties of 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 399.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 41404093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).