2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

C25H29N5O4S — CID 33450357

IUPAC2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
SMILESCC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)n2N)cc1
InChIInChI=1S/C25H29N5O4S/c1-16(2)17-5-8-19(9-6-17)32-14-22-28-29-24(30(22)26)35-15-23(31)27-18-7-10-20-21(13-18)34-25(33-20)11-3-4-12-25/h5-10,13,16H,3-4,11-12,14-15,26H2,1-2H3,(H,27,31)
InChIKeyGFITWQPKWCHCRA-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.47
Rot. Bonds8

About 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (PubChem CID 33450357) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
PubChem CID33450357
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
SMILESCC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)n2N)cc1
InChIInChI=1S/C25H29N5O4S/c1-16(2)17-5-8-19(9-6-17)32-14-22-28-29-24(30(22)26)35-15-23(31)27-18-7-10-20-21(13-18)34-25(33-20)11-3-4-12-25/h5-10,13,16H,3-4,11-12,14-15,26H2,1-2H3,(H,27,31)
InChIKeyGFITWQPKWCHCRA-UHFFFAOYSA-N
XLogP4.47
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide with MolForge

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Related Compounds

2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 55385493
2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 18099145
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 55385511
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7646952
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7646992
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 27564014
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 7660555
2-[[2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 24500178
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126210862
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 24500209
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19633370
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenacylacetamide
CID 51134659

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The IUPAC name of 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (CID 33450357) is 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The canonical SMILES for 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The InChIKey is GFITWQPKWCHCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-16(2)17-5-8-19(9-6-17)32-14-22-28-29-24(30(22)26)35-15-23(31)27-18-7-10-20-21(13-18)34-25(33-20)11-3-4-12-25/h5-10,13,16H,3-4,11-12,14-15,26H2,1-2H3,(H,27,31).
What are the key properties of 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide has a molecular weight of 495.61 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is sourced from PubChem (CID 33450357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).