1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea

C18H22N4O5S2 — CID 71788168

IUPAC1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc2c(s1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C18H22N4O5S2/c1-11(2)19-17(23)21-18-20-13-5-6-22(10-16(13)28-18)29(24,25)12-3-4-14-15(9-12)27-8-7-26-14/h3-4,9,11H,5-8,10H2,1-2H3,(H2,19,20,21,23)
InChIKeyZBNPSBKRUISMIP-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.19
Rot. Bonds4

About 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea

1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea (PubChem CID 71788168) has the molecular formula C18H22N4O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
PubChem CID71788168
Molecular FormulaC18H22N4O5S2
Molecular Weight438.53 g/mol
Exact Mass438.10
IUPAC Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc2c(s1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C18H22N4O5S2/c1-11(2)19-17(23)21-18-20-13-5-6-22(10-16(13)28-18)29(24,25)12-3-4-14-15(9-12)27-8-7-26-14/h3-4,9,11H,5-8,10H2,1-2H3,(H2,19,20,21,23)
InChIKeyZBNPSBKRUISMIP-UHFFFAOYSA-N
XLogP2.19
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea with MolForge

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide
CID 56765100
1-[5-(3-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
CID 90530211
1-[5-(4-ethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
CID 90530215
1-propan-2-yl-3-[5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 71788169
1-[5-(5-chlorothiophen-2-yl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
CID 90530184
N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 90532709
N-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-3-carboxamide
CID 50832404
methyl N-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90529167
N-[5-(4-ethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525428
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
N-[5-(3-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525406
1-[5-(3-acetylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
CID 90529700

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea (CID 71788168) is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1nc2c(s1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)CC2.
What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea?
The InChIKey is ZBNPSBKRUISMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S2/c1-11(2)19-17(23)21-18-20-13-5-6-22(10-16(13)28-18)29(24,25)12-3-4-14-15(9-12)27-8-7-26-14/h3-4,9,11H,5-8,10H2,1-2H3,(H2,19,20,21,23).
What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea?
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea has a molecular weight of 438.53 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea is sourced from PubChem (CID 71788168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).