N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

C14H20N2O3S — CID 56719033

IUPACN-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
SMILESCCO[C@H]1COC[C@@H]1NC(=O)c1nc2c(s1)CCCC2
InChIInChI=1S/C14H20N2O3S/c1-2-19-11-8-18-7-10(11)15-13(17)14-16-9-5-3-4-6-12(9)20-14/h10-11H,2-8H2,1H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyPHBXWPFDMQXLQS-QWRGUYRKSA-N
MW296.39 g/mol
LogP1.56
Rot. Bonds4

About N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide (PubChem CID 56719033) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
PubChem CID56719033
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
SMILESCCO[C@H]1COC[C@@H]1NC(=O)c1nc2c(s1)CCCC2
InChIInChI=1S/C14H20N2O3S/c1-2-19-11-8-18-7-10(11)15-13(17)14-16-9-5-3-4-6-12(9)20-14/h10-11H,2-8H2,1H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyPHBXWPFDMQXLQS-QWRGUYRKSA-N
XLogP1.56
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide (CID 56719033) is N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide is CCO[C@H]1COC[C@@H]1NC(=O)c1nc2c(s1)CCCC2.
What is the InChIKey of N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The InChIKey is PHBXWPFDMQXLQS-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-19-11-8-18-7-10(11)15-13(17)14-16-9-5-3-4-6-12(9)20-14/h10-11H,2-8H2,1H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide has a molecular weight of 296.39 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 56719033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).