2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

C19H19ClN6OS — CID 4265931

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H19ClN6OS/c20-14-3-7-17(8-4-14)26-19(22-23-24-26)28-13-18(27)21-15-5-9-16(10-6-15)25-11-1-2-12-25/h3-10H,1-2,11-13H2,(H,21,27)
InChIKeyIQWTXTNXFHIDCV-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.65
Rot. Bonds6

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 4265931) has the molecular formula C19H19ClN6OS and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID4265931
Molecular FormulaC19H19ClN6OS
Molecular Weight414.92 g/mol
Exact Mass414.10
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H19ClN6OS/c20-14-3-7-17(8-4-14)26-19(22-23-24-26)28-13-18(27)21-15-5-9-16(10-6-15)25-11-1-2-12-25/h3-10H,1-2,11-13H2,(H,21,27)
InChIKeyIQWTXTNXFHIDCV-UHFFFAOYSA-N
XLogP3.65
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4814769
N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405245
N-(4-pyrrolidin-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 24500505
N-(3-chloro-4-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 4575267
N-(3-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1328619
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3912516
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7225097
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 2610379
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 32787695
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 4305589
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 3971930
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 4265931) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is IQWTXTNXFHIDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6OS/c20-14-3-7-17(8-4-14)26-19(22-23-24-26)28-13-18(27)21-15-5-9-16(10-6-15)25-11-1-2-12-25/h3-10H,1-2,11-13H2,(H,21,27).
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 414.92 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 4265931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).