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

C20H33N3O2S — CID 170758020

IUPAC(2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESC[C@@H](OCC1CCCCC1)[C@](C)(N)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C20H33N3O2S/c1-15(25-14-16-6-4-3-5-7-16)20(2,21)19(24)23-11-8-17(9-12-23)18-22-10-13-26-18/h10,13,15-17H,3-9,11-12,14,21H2,1-2H3/t15-,20+/m1/s1
InChIKeyRAUNIOJBDGEEAV-QRWLVFNGSA-N
MW379.57 g/mol
LogP3.55
Rot. Bonds6

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

(2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 170758020) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
PubChem CID170758020
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name(2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESC[C@@H](OCC1CCCCC1)[C@](C)(N)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C20H33N3O2S/c1-15(25-14-16-6-4-3-5-7-16)20(2,21)19(24)23-11-8-17(9-12-23)18-22-10-13-26-18/h10,13,15-17H,3-9,11-12,14,21H2,1-2H3/t15-,20+/m1/s1
InChIKeyRAUNIOJBDGEEAV-QRWLVFNGSA-N
XLogP3.55
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one (CID 170758020) is (2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one is C[C@@H](OCC1CCCCC1)[C@](C)(N)C(=O)N1CCC(c2nccs2)CC1.
What is the InChIKey of (2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is RAUNIOJBDGEEAV-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-15(25-14-16-6-4-3-5-7-16)20(2,21)19(24)23-11-8-17(9-12-23)18-22-10-13-26-18/h10,13,15-17H,3-9,11-12,14,21H2,1-2H3/t15-,20+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
(2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 379.57 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(cyclohexylmethoxy)-2-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 170758020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).