N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide

C9H11ClN2O2S2 — CID 138013859

IUPACN-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide
SMILESCc1onc(NC(=O)C2CSCCS2)c1Cl
InChIInChI=1S/C9H11ClN2O2S2/c1-5-7(10)8(12-14-5)11-9(13)6-4-15-2-3-16-6/h6H,2-4H2,1H3,(H,11,12,13)
InChIKeyHAOOIUHDIQQGRP-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.42
Rot. Bonds2

About N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide

N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide (PubChem CID 138013859) has the molecular formula C9H11ClN2O2S2 and a molecular weight of 278.79 g/mol. Its IUPAC name is N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide
PubChem CID138013859
Molecular FormulaC9H11ClN2O2S2
Molecular Weight278.79 g/mol
Exact Mass278.00
IUPAC NameN-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide
SMILESCc1onc(NC(=O)C2CSCCS2)c1Cl
InChIInChI=1S/C9H11ClN2O2S2/c1-5-7(10)8(12-14-5)11-9(13)6-4-15-2-3-16-6/h6H,2-4H2,1H3,(H,11,12,13)
InChIKeyHAOOIUHDIQQGRP-UHFFFAOYSA-N
XLogP2.42
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide?
The IUPAC name of N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide (CID 138013859) is N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide is Cc1onc(NC(=O)C2CSCCS2)c1Cl.
What is the InChIKey of N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide?
The InChIKey is HAOOIUHDIQQGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S2/c1-5-7(10)8(12-14-5)11-9(13)6-4-15-2-3-16-6/h6H,2-4H2,1H3,(H,11,12,13).
What are the key properties of N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide?
N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide has a molecular weight of 278.79 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-methyl-1,2-oxazol-3-yl)-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 138013859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).