N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H32N6O2S — CID 41178013

IUPACN-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)cc1
InChIInChI=1S/C26H32N6O2S/c1-3-19(2)20-10-12-21(13-11-20)28-24(33)18-35-26-30-29-23(32(26)22-8-7-14-27-16-22)17-31-15-6-4-5-9-25(31)34/h7-8,10-14,16,19H,3-6,9,15,17-18H2,1-2H3,(H,28,33)/t19-/m0/s1
InChIKeyFFRBTYIQAHGQEN-IBGZPJMESA-N
MW492.65 g/mol
LogP4.81
Rot. Bonds9

About N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41178013) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41178013
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC NameN-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)cc1
InChIInChI=1S/C26H32N6O2S/c1-3-19(2)20-10-12-21(13-11-20)28-24(33)18-35-26-30-29-23(32(26)22-8-7-14-27-16-22)17-31-15-6-4-5-9-25(31)34/h7-8,10-14,16,19H,3-6,9,15,17-18H2,1-2H3,(H,28,33)/t19-/m0/s1
InChIKeyFFRBTYIQAHGQEN-IBGZPJMESA-N
XLogP4.81
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24580352
N,N-dimethyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 24580341
1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
CID 24580362
1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
CID 17480909
2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7727166
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042103
N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7727152
N-(4-ethylphenyl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1211198
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41010732
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2041595
N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7727032
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 6458996

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41178013) is N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@H](C)c1ccc(NC(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)cc1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FFRBTYIQAHGQEN-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-3-19(2)20-10-12-21(13-11-20)28-24(33)18-35-26-30-29-23(32(26)22-8-7-14-27-16-22)17-31-15-6-4-5-9-25(31)34/h7-8,10-14,16,19H,3-6,9,15,17-18H2,1-2H3,(H,28,33)/t19-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 492.65 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41178013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).