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

C22H26N6O2S — CID 41001171

IUPAC(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(C)c(-n2nnnc2S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C22H26N6O2S/c1-15-4-5-16(2)20(14-15)28-22(24-25-26-28)31-17(3)21(29)23-18-6-8-19(9-7-18)27-10-12-30-13-11-27/h4-9,14,17H,10-13H2,1-3H3,(H,23,29)/t17-/m1/s1
InChIKeyJVPJVOYVCUWROB-QGZVFWFLSA-N
MW438.56 g/mol
LogP3.24
Rot. Bonds6

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

(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 41001171) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID41001171
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(C)c(-n2nnnc2S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C22H26N6O2S/c1-15-4-5-16(2)20(14-15)28-22(24-25-26-28)31-17(3)21(29)23-18-6-8-19(9-7-18)27-10-12-30-13-11-27/h4-9,14,17H,10-13H2,1-3H3,(H,23,29)/t17-/m1/s1
InChIKeyJVPJVOYVCUWROB-QGZVFWFLSA-N
XLogP3.24
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.24
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

(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7877974
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877912
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 42974601
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7878048
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40794893
(2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9494023
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2485542
(2R)-N-(4-acetamidophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464631
N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16554861
(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7474000
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4973936
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)propanamide
CID 18079085

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide (CID 41001171) is (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide is Cc1ccc(C)c(-n2nnnc2S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is JVPJVOYVCUWROB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-15-4-5-16(2)20(14-15)28-22(24-25-26-28)31-17(3)21(29)23-18-6-8-19(9-7-18)27-10-12-30-13-11-27/h4-9,14,17H,10-13H2,1-3H3,(H,23,29)/t17-/m1/s1.
What are the key properties of (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 438.56 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 41001171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).