2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide

C24H29N7O2S — CID 3602661

IUPAC2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C24H29N7O2S/c1-17(2)23(33)30-14-12-29(13-15-30)20-10-8-19(9-11-20)25-22(32)16-34-24-26-27-28-31(24)21-7-5-4-6-18(21)3/h4-11,17H,12-16H2,1-3H3,(H,25,32)
InChIKeyBKOGWMNMDKLJQT-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.01
Rot. Bonds7

About 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide

2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 3602661) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID3602661
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C24H29N7O2S/c1-17(2)23(33)30-14-12-29(13-15-30)20-10-8-19(9-11-20)25-22(32)16-34-24-26-27-28-31(24)21-7-5-4-6-18(21)3/h4-11,17H,12-16H2,1-3H3,(H,25,32)
InChIKeyBKOGWMNMDKLJQT-UHFFFAOYSA-N
XLogP3.01
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4036603
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3912516
N-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 8686229
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3325325
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4973936
N-(4-hydroxy-3-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5234701
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7225097
N-(3,5-dimethylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5137050
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 4587992
N-[2,6-di(propan-2-yl)phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2419707
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 4305589
N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3471736

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide (CID 3602661) is 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide is Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1.
What is the InChIKey of 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is BKOGWMNMDKLJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-17(2)23(33)30-14-12-29(13-15-30)20-10-8-19(9-11-20)25-22(32)16-34-24-26-27-28-31(24)21-7-5-4-6-18(21)3/h4-11,17H,12-16H2,1-3H3,(H,25,32).
What are the key properties of 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide?
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 479.61 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3602661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).