(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide

C22H21N5OS — CID 8797973

IUPAC(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
SMILESCc1cccc(-n2nnnc2S[C@H](C)C(=O)Nc2cccc3ccccc23)c1C
InChIInChI=1S/C22H21N5OS/c1-14-8-6-13-20(15(14)2)27-22(24-25-26-27)29-16(3)21(28)23-19-12-7-10-17-9-4-5-11-18(17)19/h4-13,16H,1-3H3,(H,23,28)/t16-/m1/s1
InChIKeyANSQSUCNCPXVOH-MRXNPFEDSA-N
MW403.51 g/mol
LogP4.55
Rot. Bonds5

About (2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide

(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide (PubChem CID 8797973) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is (2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
PubChem CID8797973
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
SMILESCc1cccc(-n2nnnc2S[C@H](C)C(=O)Nc2cccc3ccccc23)c1C
InChIInChI=1S/C22H21N5OS/c1-14-8-6-13-20(15(14)2)27-22(24-25-26-27)29-16(3)21(28)23-19-12-7-10-17-9-4-5-11-18(17)19/h4-13,16H,1-3H3,(H,23,28)/t16-/m1/s1
InChIKeyANSQSUCNCPXVOH-MRXNPFEDSA-N
XLogP4.55
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 16508706
(2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42497225
(2R)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42497224
N-(2,4-dimethylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51236439
N-(2,5-dimethylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46630197
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 16535787
(2S)-N-naphthalen-1-yl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7561558
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 51184636
(2S)-N-(2-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646697
(2R)-N-(2-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646698
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 51270251
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 8799080

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide?
The IUPAC name of (2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide (CID 8797973) is (2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for (2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide?
The canonical SMILES for (2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide is Cc1cccc(-n2nnnc2S[C@H](C)C(=O)Nc2cccc3ccccc23)c1C.
What is the InChIKey of (2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide?
The InChIKey is ANSQSUCNCPXVOH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-14-8-6-13-20(15(14)2)27-22(24-25-26-27)29-16(3)21(28)23-19-12-7-10-17-9-4-5-11-18(17)19/h4-13,16H,1-3H3,(H,23,28)/t16-/m1/s1.
What are the key properties of (2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide?
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide has a molecular weight of 403.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 8797973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).