2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide

C20H21ClN6O2S — CID 42974601

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H21ClN6O2S/c1-14(30-20-23-24-25-27(20)18-6-2-15(21)3-7-18)19(28)22-16-4-8-17(9-5-16)26-10-12-29-13-11-26/h2-9,14H,10-13H2,1H3,(H,22,28)
InChIKeyJZHHCUVVRSBWJV-UHFFFAOYSA-N
MW444.95 g/mol
LogP3.27
Rot. Bonds6

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

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 42974601) has the molecular formula C20H21ClN6O2S and a molecular weight of 444.95 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID42974601
Molecular FormulaC20H21ClN6O2S
Molecular Weight444.95 g/mol
Exact Mass444.11
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H21ClN6O2S/c1-14(30-20-23-24-25-27(20)18-6-2-15(21)3-7-18)19(28)22-16-4-8-17(9-5-16)26-10-12-29-13-11-26/h2-9,14H,10-13H2,1H3,(H,22,28)
InChIKeyJZHHCUVVRSBWJV-UHFFFAOYSA-N
XLogP3.27
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 53.27
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

(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40794893
N-(4-acetylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42963660
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2610229
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 41001171
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)propanamide
CID 18079085
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4898224
(2R)-N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7661558
(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 7870535
N-(4-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 18776191
(2R)-N-(4-acetamidophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464631
N-[4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112780355
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide (CID 42974601) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide is CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is JZHHCUVVRSBWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2S/c1-14(30-20-23-24-25-27(20)18-6-2-15(21)3-7-18)19(28)22-16-4-8-17(9-5-16)26-10-12-29-13-11-26/h2-9,14H,10-13H2,1H3,(H,22,28).
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 444.95 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 42974601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).