5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide

C16H21N3O3S — CID 129339212

IUPAC5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESCOCc1cc(C(=O)N(C)C[C@@H]2CCCc3sc(C)nc32)no1
InChIInChI=1S/C16H21N3O3S/c1-10-17-15-11(5-4-6-14(15)23-10)8-19(2)16(20)13-7-12(9-21-3)22-18-13/h7,11H,4-6,8-9H2,1-3H3/t11-/m0/s1
InChIKeyVQXBKZPQPTTXQZ-NSHDSACASA-N
MW335.43 g/mol
LogP2.78
Rot. Bonds5

About 5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide

5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 129339212) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide
PubChem CID129339212
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESCOCc1cc(C(=O)N(C)C[C@@H]2CCCc3sc(C)nc32)no1
InChIInChI=1S/C16H21N3O3S/c1-10-17-15-11(5-4-6-14(15)23-10)8-19(2)16(20)13-7-12(9-21-3)22-18-13/h7,11H,4-6,8-9H2,1-3H3/t11-/m0/s1
InChIKeyVQXBKZPQPTTXQZ-NSHDSACASA-N
XLogP2.78
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide (CID 129339212) is 5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide is COCc1cc(C(=O)N(C)C[C@@H]2CCCc3sc(C)nc32)no1.
What is the InChIKey of 5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is VQXBKZPQPTTXQZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-10-17-15-11(5-4-6-14(15)23-10)8-19(2)16(20)13-7-12(9-21-3)22-18-13/h7,11H,4-6,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide?
5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 129339212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).