N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide

C26H31N5OS — CID 42737955

IUPACN-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nnc2c3ccccc3n(Cc3ccc(C(C)(C)C)cc3)c2n1
InChIInChI=1S/C26H31N5OS/c1-25(2,3)18-13-11-17(12-14-18)15-31-20-10-8-7-9-19(20)22-23(31)27-24(30-29-22)33-16-21(32)28-26(4,5)6/h7-14H,15-16H2,1-6H3,(H,28,32)
InChIKeyXTTCDKWWYWZEIW-UHFFFAOYSA-N
MW461.64 g/mol
LogP5.33
Rot. Bonds5

About N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (PubChem CID 42737955) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
PubChem CID42737955
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC NameN-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nnc2c3ccccc3n(Cc3ccc(C(C)(C)C)cc3)c2n1
InChIInChI=1S/C26H31N5OS/c1-25(2,3)18-13-11-17(12-14-18)15-31-20-10-8-7-9-19(20)22-23(31)27-24(30-29-22)33-16-21(32)28-26(4,5)6/h7-14H,15-16H2,1-6H3,(H,28,32)
InChIKeyXTTCDKWWYWZEIW-UHFFFAOYSA-N
XLogP5.33
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 6412425
N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737609
ethyl 1-[2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 42658510
4-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
CID 42737798
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 6409204
4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 18830236
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737614
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737667
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 6413972
methyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]acetate
CID 7262736
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 6402913

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (CID 42737955) is N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nnc2c3ccccc3n(Cc3ccc(C(C)(C)C)cc3)c2n1.
What is the InChIKey of N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The InChIKey is XTTCDKWWYWZEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-25(2,3)18-13-11-17(12-14-18)15-31-20-10-8-7-9-19(20)22-23(31)27-24(30-29-22)33-16-21(32)28-26(4,5)6/h7-14H,15-16H2,1-6H3,(H,28,32).
What are the key properties of N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide has a molecular weight of 461.64 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42737955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).