N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide

C17H25N3O4S — CID 75536593

IUPACN-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
SMILESCC(=O)N1CCC(N[C@@H]2CO[C@H](CNC(=O)c3cccs3)[C@H]2O)CC1
InChIInChI=1S/C17H25N3O4S/c1-11(21)20-6-4-12(5-7-20)19-13-10-24-14(16(13)22)9-18-17(23)15-3-2-8-25-15/h2-3,8,12-14,16,19,22H,4-7,9-10H2,1H3,(H,18,23)/t13-,14-,16+/m1/s1
InChIKeyJEXGHJGKHJLHDO-FMKPAKJESA-N
MW367.47 g/mol
LogP0.21
Rot. Bonds5

About N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide

N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 75536593) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
PubChem CID75536593
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC NameN-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
SMILESCC(=O)N1CCC(N[C@@H]2CO[C@H](CNC(=O)c3cccs3)[C@H]2O)CC1
InChIInChI=1S/C17H25N3O4S/c1-11(21)20-6-4-12(5-7-20)19-13-10-24-14(16(13)22)9-18-17(23)15-3-2-8-25-15/h2-3,8,12-14,16,19,22H,4-7,9-10H2,1H3,(H,18,23)/t13-,14-,16+/m1/s1
InChIKeyJEXGHJGKHJLHDO-FMKPAKJESA-N
XLogP0.21
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide (CID 75536593) is N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide is CC(=O)N1CCC(N[C@@H]2CO[C@H](CNC(=O)c3cccs3)[C@H]2O)CC1.
What is the InChIKey of N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is JEXGHJGKHJLHDO-FMKPAKJESA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-11(21)20-6-4-12(5-7-20)19-13-10-24-14(16(13)22)9-18-17(23)15-3-2-8-25-15/h2-3,8,12-14,16,19,22H,4-7,9-10H2,1H3,(H,18,23)/t13-,14-,16+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide?
N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 75536593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).