N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C20H21N5OS2 — CID 8012775

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)N[C@@H]2CCSc3ccccc32)c1
InChIInChI=1S/C20H21N5OS2/c1-13-7-8-14(2)17(11-13)25-20(22-23-24-25)28-12-19(26)21-16-9-10-27-18-6-4-3-5-15(16)18/h3-8,11,16H,9-10,12H2,1-2H3,(H,21,26)/t16-/m1/s1
InChIKeyNJNNLZLCGJPLRX-MRXNPFEDSA-N
MW411.56 g/mol
LogP3.72
Rot. Bonds5

About N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8012775) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8012775
Molecular FormulaC20H21N5OS2
Molecular Weight411.56 g/mol
Exact Mass411.12
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)N[C@@H]2CCSc3ccccc32)c1
InChIInChI=1S/C20H21N5OS2/c1-13-7-8-14(2)17(11-13)25-20(22-23-24-25)28-12-19(26)21-16-9-10-27-18-6-4-3-5-15(16)18/h3-8,11,16H,9-10,12H2,1-2H3,(H,21,26)/t16-/m1/s1
InChIKeyNJNNLZLCGJPLRX-MRXNPFEDSA-N
XLogP3.72
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8012775) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(C)c(-n2nnnc2SCC(=O)N[C@@H]2CCSc3ccccc32)c1.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is NJNNLZLCGJPLRX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N5OS2/c1-13-7-8-14(2)17(11-13)25-20(22-23-24-25)28-12-19(26)21-16-9-10-27-18-6-4-3-5-15(16)18/h3-8,11,16H,9-10,12H2,1-2H3,(H,21,26)/t16-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 411.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8012775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).