2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide

C17H27N3O3S — CID 91781794

IUPAC2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide
SMILESO=C(CN1CCCCCC1)N[C@@H]1CCOC[C@H]1OCc1cscn1
InChIInChI=1S/C17H27N3O3S/c21-17(9-20-6-3-1-2-4-7-20)19-15-5-8-22-11-16(15)23-10-14-12-24-13-18-14/h12-13,15-16H,1-11H2,(H,19,21)/t15-,16-/m1/s1
InChIKeyDGGVJTVWPHVVHT-HZPDHXFCSA-N
MW353.49 g/mol
LogP1.81
Rot. Bonds6

About 2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide

2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide (PubChem CID 91781794) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide
PubChem CID91781794
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide
SMILESO=C(CN1CCCCCC1)N[C@@H]1CCOC[C@H]1OCc1cscn1
InChIInChI=1S/C17H27N3O3S/c21-17(9-20-6-3-1-2-4-7-20)19-15-5-8-22-11-16(15)23-10-14-12-24-13-18-14/h12-13,15-16H,1-11H2,(H,19,21)/t15-,16-/m1/s1
InChIKeyDGGVJTVWPHVVHT-HZPDHXFCSA-N
XLogP1.81
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dimethylamino)-N-[trans-3-(1,3-thiazol-4-ylmethoxy)tetrahydro-2H-pyran-4-yl]acetamide
CID 91777674
4,4,4-trifluoro-N-[trans-3-(1,3-thiazol-4-ylmethoxy)tetrahydro-2H-pyran-4-yl]butanamide
CID 91760075
4,4,4-trifluoro-N-[3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]butanamide
CID 156609794
3-(2-oxopyrrolidin-1-yl)-N-[3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]propanamide
CID 168452944
1,5-anhydro-2,3-dideoxy-3-{[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]amino}-4-O-(1,3-thiazol-4-ylmethyl)-D-threo-pentitol
CID 91795454
1,5-anhydro-2,3-dideoxy-3-{[(3-oxopiperazin-1-yl)acetyl]amino}-4-O-(1,3-thiazol-4-ylmethyl)-D-threo-pentitol
CID 91760290
N-[trans-3-(1,3-thiazol-4-ylmethoxy)tetrahydro-2H-pyran-4-yl]cyclopentanecarboxamide
CID 91761171
2-(4-ethylpiperazin-1-yl)-N-[trans-3-(1,3-thiazol-4-ylmethoxy)tetrahydro-2H-pyran-4-yl]acetamide
CID 91764248
2-(2-oxopiperidin-1-yl)-N-[trans-3-(1,3-thiazol-4-ylmethoxy)tetrahydro-2H-pyran-4-yl]acetamide
CID 91764432
5-hydroxy-N-[trans-3-(1,3-thiazol-4-ylmethoxy)tetrahydro-2H-pyran-4-yl]pyrazine-2-carboxamide
CID 91765651
2-(4-methyl-1,4-diazepan-1-yl)-N-[trans-3-(1,3-thiazol-4-ylmethoxy)tetrahydro-2H-pyran-4-yl]acetamide
CID 91767289
1,5-anhydro-2,3-dideoxy-3-{[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]amino}-4-O-(1,3-thiazol-4-ylmethyl)-D-threo-pentitol
CID 91767713

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide (CID 91781794) is 2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide is O=C(CN1CCCCCC1)N[C@@H]1CCOC[C@H]1OCc1cscn1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide?
The InChIKey is DGGVJTVWPHVVHT-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H27N3O3S/c21-17(9-20-6-3-1-2-4-7-20)19-15-5-8-22-11-16(15)23-10-14-12-24-13-18-14/h12-13,15-16H,1-11H2,(H,19,21)/t15-,16-/m1/s1.
What are the key properties of 2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide?
2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide has a molecular weight of 353.49 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]acetamide is sourced from PubChem (CID 91781794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).