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

C21H22N6O4S — CID 40974581

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NC(=O)NC[C@@H]2COc3ccccc3O2)cc1C
InChIInChI=1S/C21H22N6O4S/c1-13-7-8-15(9-14(13)2)27-21(24-25-26-27)32-12-19(28)23-20(29)22-10-16-11-30-17-5-3-4-6-18(17)31-16/h3-9,16H,10-12H2,1-2H3,(H2,22,23,28,29)/t16-/m1/s1
InChIKeyGHCOGWHBEAOPSX-MRXNPFEDSA-N
MW454.51 g/mol
LogP2.04
Rot. Bonds6

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

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 40974581) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID40974581
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NC(=O)NC[C@@H]2COc3ccccc3O2)cc1C
InChIInChI=1S/C21H22N6O4S/c1-13-7-8-15(9-14(13)2)27-21(24-25-26-27)32-12-19(28)23-20(29)22-10-16-11-30-17-5-3-4-6-18(17)31-16/h3-9,16H,10-12H2,1-2H3,(H2,22,23,28,29)/t16-/m1/s1
InChIKeyGHCOGWHBEAOPSX-MRXNPFEDSA-N
XLogP2.04
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18098756
N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7534560
N-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzamide
CID 7661538
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 99644599
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40974348
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7534488
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2565580
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2565584
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507741
3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 46683632
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7534557

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 40974581) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)NC(=O)NC[C@@H]2COc3ccccc3O2)cc1C.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is GHCOGWHBEAOPSX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-13-7-8-15(9-14(13)2)27-21(24-25-26-27)32-12-19(28)23-20(29)22-10-16-11-30-17-5-3-4-6-18(17)31-16/h3-9,16H,10-12H2,1-2H3,(H2,22,23,28,29)/t16-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 454.51 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 40974581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).