N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide

C17H16Cl2N2O4S — CID 154859829

IUPACN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1snc(Cl)c1Cl
InChIInChI=1S/C17H16Cl2N2O4S/c18-13-14(26-21-15(13)19)16(22)20-8-17(3-5-23-6-4-17)10-1-2-11-12(7-10)25-9-24-11/h1-2,7H,3-6,8-9H2,(H,20,22)
InChIKeySZLVLUQZTXKNOP-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.66
Rot. Bonds4

About N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide (PubChem CID 154859829) has the molecular formula C17H16Cl2N2O4S and a molecular weight of 415.30 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide
PubChem CID154859829
Molecular FormulaC17H16Cl2N2O4S
Molecular Weight415.30 g/mol
Exact Mass414.02
IUPAC NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1snc(Cl)c1Cl
InChIInChI=1S/C17H16Cl2N2O4S/c18-13-14(26-21-15(13)19)16(22)20-8-17(3-5-23-6-4-17)10-1-2-11-12(7-10)25-9-24-11/h1-2,7H,3-6,8-9H2,(H,20,22)
InChIKeySZLVLUQZTXKNOP-UHFFFAOYSA-N
XLogP3.66
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide with MolForge

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Related Compounds

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide
CID 60586843
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-dimethylbenzamide
CID 47873937
4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride
CID 119303800
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
2-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide
CID 119944971
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60586891
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]quinoline-2-carboxamide
CID 47873825
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methylquinoline-4-carboxamide
CID 47874077
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N',N'-diethylpentanediamide
CID 56522025

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide (CID 154859829) is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide is O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1snc(Cl)c1Cl.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide?
The InChIKey is SZLVLUQZTXKNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4S/c18-13-14(26-21-15(13)19)16(22)20-8-17(3-5-23-6-4-17)10-1-2-11-12(7-10)25-9-24-11/h1-2,7H,3-6,8-9H2,(H,20,22).
What are the key properties of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide?
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide has a molecular weight of 415.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 154859829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).