N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H29N5OS — CID 40798670

IUPACN-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H29N5OS/c1-20(22-14-13-21-9-5-6-10-23(21)17-22)28-26(33)19-34-27-30-29-25(18-31-15-7-8-16-31)32(27)24-11-3-2-4-12-24/h2-6,9-14,17,20H,7-8,15-16,18-19H2,1H3,(H,28,33)/t20-/m1/s1
InChIKeyZJTIUWYBDIZTIZ-HXUWFJFHSA-N
MW471.63 g/mol
LogP4.99
Rot. Bonds8

About N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 40798670) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID40798670
Molecular FormulaC27H29N5OS
Molecular Weight471.63 g/mol
Exact Mass471.21
IUPAC NameN-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H29N5OS/c1-20(22-14-13-21-9-5-6-10-23(21)17-22)28-26(33)19-34-27-30-29-25(18-31-15-7-8-16-31)32(27)24-11-3-2-4-12-24/h2-6,9-14,17,20H,7-8,15-16,18-19H2,1H3,(H,28,33)/t20-/m1/s1
InChIKeyZJTIUWYBDIZTIZ-HXUWFJFHSA-N
XLogP4.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16515710
N-(2-methyl-4-oxopentan-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55503560
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55467548
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181
2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2993812
3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 17495817
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 16586235
N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777412
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 46827047
N-(3-methoxypropyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33017166
N-(2-methoxyethylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515238
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16515610

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 40798670) is N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@@H](NC(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZJTIUWYBDIZTIZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-20(22-14-13-21-9-5-6-10-23(21)17-22)28-26(33)19-34-27-30-29-25(18-31-15-7-8-16-31)32(27)24-11-3-2-4-12-24/h2-6,9-14,17,20H,7-8,15-16,18-19H2,1H3,(H,28,33)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 471.63 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40798670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).