(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one

C18H29N3O3S — CID 170758970

IUPAC(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESC[C@@H](OCC1CCOCC1)[C@H](N)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C18H29N3O3S/c1-13(24-12-14-4-9-23-10-5-14)16(19)18(22)21-7-2-15(3-8-21)17-20-6-11-25-17/h6,11,13-16H,2-5,7-10,12,19H2,1H3/t13-,16+/m1/s1
InChIKeyGIVPEWJJUPDRCM-CJNGLKHVSA-N
MW367.52 g/mol
LogP2.01
Rot. Bonds6

About (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one

(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 170758970) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
PubChem CID170758970
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESC[C@@H](OCC1CCOCC1)[C@H](N)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C18H29N3O3S/c1-13(24-12-14-4-9-23-10-5-14)16(19)18(22)21-7-2-15(3-8-21)17-20-6-11-25-17/h6,11,13-16H,2-5,7-10,12,19H2,1H3/t13-,16+/m1/s1
InChIKeyGIVPEWJJUPDRCM-CJNGLKHVSA-N
XLogP2.01
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one (CID 170758970) is (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one is C[C@@H](OCC1CCOCC1)[C@H](N)C(=O)N1CCC(c2nccs2)CC1.
What is the InChIKey of (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is GIVPEWJJUPDRCM-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-13(24-12-14-4-9-23-10-5-14)16(19)18(22)21-7-2-15(3-8-21)17-20-6-11-25-17/h6,11,13-16H,2-5,7-10,12,19H2,1H3/t13-,16+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 367.52 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 170758970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).