N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H22N2O3S — CID 72906146

IUPACN-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C[C@@H]2COC[C@@H]2NC(=O)c2csc3c2CCCC3)on1
InChIInChI=1S/C18H22N2O3S/c1-11-6-13(23-20-11)7-12-8-22-9-16(12)19-18(21)15-10-24-17-5-3-2-4-14(15)17/h6,10,12,16H,2-5,7-9H2,1H3,(H,19,21)/t12-,16+/m1/s1
InChIKeyALFPDAQNDPHQFQ-WBMJQRKESA-N
MW346.45 g/mol
LogP2.91
Rot. Bonds4

About N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 72906146) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID72906146
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C[C@@H]2COC[C@@H]2NC(=O)c2csc3c2CCCC3)on1
InChIInChI=1S/C18H22N2O3S/c1-11-6-13(23-20-11)7-12-8-22-9-16(12)19-18(21)15-10-24-17-5-3-2-4-14(15)17/h6,10,12,16H,2-5,7-9H2,1H3,(H,19,21)/t12-,16+/m1/s1
InChIKeyALFPDAQNDPHQFQ-WBMJQRKESA-N
XLogP2.91
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

5-acetyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]thiophene-3-carboxamide
CID 72891636
N-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 156604349
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 72850871
5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-propylpyrazole-4-carboxamide
CID 72870120
1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]imidazole-2-carboxamide
CID 72900836
5-acetyl-2,4-dimethyl-N-[(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrrole-3-carboxamide
CID 133134089
2-amino-4-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-thiazole-5-carboxamide
CID 72899403
3-(azocan-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
CID 72860647
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 72858551
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
CID 72870218
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide
CID 56899502
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 72910431

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 72906146) is N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(C[C@@H]2COC[C@@H]2NC(=O)c2csc3c2CCCC3)on1.
What is the InChIKey of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ALFPDAQNDPHQFQ-WBMJQRKESA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-11-6-13(23-20-11)7-12-8-22-9-16(12)19-18(21)15-10-24-17-5-3-2-4-14(15)17/h6,10,12,16H,2-5,7-9H2,1H3,(H,19,21)/t12-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 72906146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).