N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide

C19H18N4O3S2 — CID 4605650

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESO=C(CSc1ncccn1)N(Cc1nccs1)CC1COc2ccccc2O1
InChIInChI=1S/C19H18N4O3S2/c24-18(13-28-19-21-6-3-7-22-19)23(11-17-20-8-9-27-17)10-14-12-25-15-4-1-2-5-16(15)26-14/h1-9,14H,10-13H2
InChIKeyYACRGDXYDYCKDV-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.89
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide (PubChem CID 4605650) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide
PubChem CID4605650
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESO=C(CSc1ncccn1)N(Cc1nccs1)CC1COc2ccccc2O1
InChIInChI=1S/C19H18N4O3S2/c24-18(13-28-19-21-6-3-7-22-19)23(11-17-20-8-9-27-17)10-14-12-25-15-4-1-2-5-16(15)26-14/h1-9,14H,10-13H2
InChIKeyYACRGDXYDYCKDV-UHFFFAOYSA-N
XLogP2.89
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 42883799
1-cyclopropyl-3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(1,3-thiazol-2-ylmethyl)urea
CID 119069451
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848507
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-imidazo[1,5-a]pyridin-3-ylsulfanylacetamide
CID 46672624
N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42788283
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 43012501
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide
CID 94332608
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134437
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 43012531
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18202304
N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42788285

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide (CID 4605650) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide is O=C(CSc1ncccn1)N(Cc1nccs1)CC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
The InChIKey is YACRGDXYDYCKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c24-18(13-28-19-21-6-3-7-22-19)23(11-17-20-8-9-27-17)10-14-12-25-15-4-1-2-5-16(15)26-14/h1-9,14H,10-13H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide has a molecular weight of 414.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-pyrimidin-2-ylsulfanyl-N-(1,3-thiazol-2-ylmethyl)acetamide is sourced from PubChem (CID 4605650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).