N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide

C22H23N3O4S — CID 51727473

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCc1ccc2nc(CSCC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc(=O)n2c1
InChIInChI=1S/C22H23N3O4S/c1-14-3-6-20-24-17(10-22(27)25(20)11-14)12-30-13-21(26)23-15(2)16-4-5-18-19(9-16)29-8-7-28-18/h3-6,9-11,15H,7-8,12-13H2,1-2H3,(H,23,26)/t15-/m0/s1
InChIKeyBEVJGKQDNHXFHW-HNNXBMFYSA-N
MW425.51 g/mol
LogP2.88
Rot. Bonds6

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 51727473) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID51727473
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCc1ccc2nc(CSCC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc(=O)n2c1
InChIInChI=1S/C22H23N3O4S/c1-14-3-6-20-24-17(10-22(27)25(20)11-14)12-30-13-21(26)23-15(2)16-4-5-18-19(9-16)29-8-7-28-18/h3-6,9-11,15H,7-8,12-13H2,1-2H3,(H,23,26)/t15-/m0/s1
InChIKeyBEVJGKQDNHXFHW-HNNXBMFYSA-N
XLogP2.88
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetamide
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2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7681388
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513
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CID 29433713
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18143430
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 40734697
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CID 51177619
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CID 135830299
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 99866264
2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43249315
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide
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CID 18194198

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 51727473) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide is Cc1ccc2nc(CSCC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc(=O)n2c1.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is BEVJGKQDNHXFHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-14-3-6-20-24-17(10-22(27)25(20)11-14)12-30-13-21(26)23-15(2)16-4-5-18-19(9-16)29-8-7-28-18/h3-6,9-11,15H,7-8,12-13H2,1-2H3,(H,23,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 425.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 51727473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).