(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide

C21H25N5OS — CID 7532959

IUPAC(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)Sc2nnnn2-c2c(C)cccc2C)c(C)c1
InChIInChI=1S/C21H25N5OS/c1-12-10-15(4)18(16(5)11-12)22-20(27)17(6)28-21-23-24-25-26(21)19-13(2)8-7-9-14(19)3/h7-11,17H,1-6H3,(H,22,27)/t17-/m0/s1
InChIKeyXDZWYRTZYUHXMD-KRWDZBQOSA-N
MW395.53 g/mol
LogP4.32
Rot. Bonds5

About (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide

(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 7532959) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID7532959
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)Sc2nnnn2-c2c(C)cccc2C)c(C)c1
InChIInChI=1S/C21H25N5OS/c1-12-10-15(4)18(16(5)11-12)22-20(27)17(6)28-21-23-24-25-26(21)19-13(2)8-7-9-14(19)3/h7-11,17H,1-6H3,(H,22,27)/t17-/m0/s1
InChIKeyXDZWYRTZYUHXMD-KRWDZBQOSA-N
XLogP4.32
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7660959
N-(2,6-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234661
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7878048
N-(3-cyanophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51184709
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9306752
(2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9306742
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
CID 51210202
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500296
(2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9494023
N-(2,4-dimethylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51236439
N-(2,4-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51203329
(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8916727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide (CID 7532959) is (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnnn2-c2c(C)cccc2C)c(C)c1.
What is the InChIKey of (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is XDZWYRTZYUHXMD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-12-10-15(4)18(16(5)11-12)22-20(27)17(6)28-21-23-24-25-26(21)19-13(2)8-7-9-14(19)3/h7-11,17H,1-6H3,(H,22,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 395.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 7532959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).