3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide

C23H28N6O3S — CID 24573541

IUPAC3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide
SMILESCCCCc1ccc(-n2nnnc2SCC(=O)N(CCC(N)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H28N6O3S/c1-3-4-5-17-6-8-19(9-7-17)29-23(25-26-27-29)33-16-22(31)28(15-14-21(24)30)18-10-12-20(32-2)13-11-18/h6-13H,3-5,14-16H2,1-2H3,(H2,24,30)
InChIKeyABKLTRCGLBPFQP-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.01
Rot. Bonds12

About 3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide

3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide (PubChem CID 24573541) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide
PubChem CID24573541
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide
SMILESCCCCc1ccc(-n2nnnc2SCC(=O)N(CCC(N)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H28N6O3S/c1-3-4-5-17-6-8-19(9-7-17)29-23(25-26-27-29)33-16-22(31)28(15-14-21(24)30)18-10-12-20(32-2)13-11-18/h6-13H,3-5,14-16H2,1-2H3,(H2,24,30)
InChIKeyABKLTRCGLBPFQP-UHFFFAOYSA-N
XLogP3.01
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide
CID 24574097
N-(cyclopropylmethyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 2108077
N-(cyclopenten-1-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 8682505
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 24573540
N,N-dibutyl-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8793085
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8682496
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
CID 16535874
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 9360238
1-(4-butylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7856915
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615643
N-ethyl-N-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8684606
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 112780362

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide?
The IUPAC name of 3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide (CID 24573541) is 3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide.
What is the SMILES notation for 3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide?
The canonical SMILES for 3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide is CCCCc1ccc(-n2nnnc2SCC(=O)N(CCC(N)=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide?
The InChIKey is ABKLTRCGLBPFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-3-4-5-17-6-8-19(9-7-17)29-23(25-26-27-29)33-16-22(31)28(15-14-21(24)30)18-10-12-20(32-2)13-11-18/h6-13H,3-5,14-16H2,1-2H3,(H2,24,30).
What are the key properties of 3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide?
3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide has a molecular weight of 468.58 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide is sourced from PubChem (CID 24573541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).