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

C23H27N7O2S — CID 4305589

IUPAC2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)CSc3nnnn3-c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C23H27N7O2S/c1-3-22(32)29-14-12-28(13-15-29)19-10-6-18(7-11-19)24-21(31)16-33-23-25-26-27-30(23)20-8-4-17(2)5-9-20/h4-11H,3,12-16H2,1-2H3,(H,24,31)
InChIKeyPHCWFDHBCQXLCP-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.76
Rot. Bonds7

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

2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4305589) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
PubChem CID4305589
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)CSc3nnnn3-c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C23H27N7O2S/c1-3-22(32)29-14-12-28(13-15-29)19-10-6-18(7-11-19)24-21(31)16-33-23-25-26-27-30(23)20-8-4-17(2)5-9-20/h4-11H,3,12-16H2,1-2H3,(H,24,31)
InChIKeyPHCWFDHBCQXLCP-UHFFFAOYSA-N
XLogP2.76
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.76
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-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4212380
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3912516
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4274871
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4265931
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4973936
N-(3-chloro-4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2595811
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615999
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7225097
N-[4-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
CID 43811703
N-(3,5-dichlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2616039
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 3602661
N-(3,4-dimethoxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2616969

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide (CID 4305589) is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide is CCC(=O)N1CCN(c2ccc(NC(=O)CSc3nnnn3-c3ccc(C)cc3)cc2)CC1.
What is the InChIKey of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is PHCWFDHBCQXLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-3-22(32)29-14-12-28(13-15-29)19-10-6-18(7-11-19)24-21(31)16-33-23-25-26-27-30(23)20-8-4-17(2)5-9-20/h4-11H,3,12-16H2,1-2H3,(H,24,31).
What are the key properties of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 465.58 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4305589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).