(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

C16H18N2O2S2 — CID 95295979

IUPAC(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESCCc1nc(CN(C)C(=O)[C@H]2CSc3ccccc3O2)cs1
InChIInChI=1S/C16H18N2O2S2/c1-3-15-17-11(9-22-15)8-18(2)16(19)13-10-21-14-7-5-4-6-12(14)20-13/h4-7,9,13H,3,8,10H2,1-2H3/t13-/m1/s1
InChIKeyANXOCOWLMVBRPC-CYBMUJFWSA-N
MW334.47 g/mol
LogP3.22
Rot. Bonds4

About (2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (PubChem CID 95295979) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is (2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
PubChem CID95295979
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESCCc1nc(CN(C)C(=O)[C@H]2CSc3ccccc3O2)cs1
InChIInChI=1S/C16H18N2O2S2/c1-3-15-17-11(9-22-15)8-18(2)16(19)13-10-21-14-7-5-4-6-12(14)20-13/h4-7,9,13H,3,8,10H2,1-2H3/t13-/m1/s1
InChIKeyANXOCOWLMVBRPC-CYBMUJFWSA-N
XLogP3.22
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (CID 95295979) is (2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is CCc1nc(CN(C)C(=O)[C@H]2CSc3ccccc3O2)cs1.
What is the InChIKey of (2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The InChIKey is ANXOCOWLMVBRPC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-3-15-17-11(9-22-15)8-18(2)16(19)13-10-21-14-7-5-4-6-12(14)20-13/h4-7,9,13H,3,8,10H2,1-2H3/t13-/m1/s1.
What are the key properties of (2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide has a molecular weight of 334.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is sourced from PubChem (CID 95295979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).