N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide

C25H26BrN5OS — CID 165399403

IUPACN-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
SMILESC=Cc1cc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Br)cc2)cnc1C=C
InChIInChI=1S/C25H26BrN5OS/c1-4-17-14-20(15-27-21(17)5-2)28-22(32)16-33-24-23(18-6-8-19(26)9-7-18)29-25(30-24)10-12-31(3)13-11-25/h4-9,14-15H,1-2,10-13,16H2,3H3,(H,28,32)
InChIKeyFUSUZGIPSIKUJZ-UHFFFAOYSA-N
MW524.49 g/mol
LogP5.13
Rot. Bonds6

About N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide

N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide (PubChem CID 165399403) has the molecular formula C25H26BrN5OS and a molecular weight of 524.49 g/mol. Its IUPAC name is N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
PubChem CID165399403
Molecular FormulaC25H26BrN5OS
Molecular Weight524.49 g/mol
Exact Mass523.10
IUPAC NameN-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
SMILESC=Cc1cc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Br)cc2)cnc1C=C
InChIInChI=1S/C25H26BrN5OS/c1-4-17-14-20(15-27-21(17)5-2)28-22(32)16-33-24-23(18-6-8-19(26)9-7-18)29-25(30-24)10-12-31(3)13-11-25/h4-9,14-15H,1-2,10-13,16H2,3H3,(H,28,32)
InChIKeyFUSUZGIPSIKUJZ-UHFFFAOYSA-N
XLogP5.13
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 50765824
2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 50765896
2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide
CID 139434795
2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50744501
N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744689
2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide
CID 139434766
2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50744695
N-(3-chloro-4-fluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744657
2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide
CID 139434783
N-(2,5-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744667
N-(3-chloro-4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744559
2-[[2-(4-bromophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 46246985

Frequently Asked Questions

What is the IUPAC name of N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide (CID 165399403) is N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide is C=Cc1cc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Br)cc2)cnc1C=C.
What is the InChIKey of N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide?
The InChIKey is FUSUZGIPSIKUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5OS/c1-4-17-14-20(15-27-21(17)5-2)28-22(32)16-33-24-23(18-6-8-19(26)9-7-18)29-25(30-24)10-12-31(3)13-11-25/h4-9,14-15H,1-2,10-13,16H2,3H3,(H,28,32).
What are the key properties of N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide?
N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide has a molecular weight of 524.49 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 165399403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).