N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide

C14H19N5O3S — CID 110139520

IUPACN-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide
SMILESO=C(NC[C@]1(O)CCN(Cc2cscn2)C[C@H]1O)c1cnc[nH]1
InChIInChI=1S/C14H19N5O3S/c20-12-5-19(4-10-6-23-9-18-10)2-1-14(12,22)7-16-13(21)11-3-15-8-17-11/h3,6,8-9,12,20,22H,1-2,4-5,7H2,(H,15,17)(H,16,21)/t12-,14-/m1/s1
InChIKeyZPESPSDASZSVEU-TZMCWYRMSA-N
MW337.41 g/mol
LogP-0.41
Rot. Bonds5

About N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide

N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide (PubChem CID 110139520) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide
PubChem CID110139520
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC NameN-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide
SMILESO=C(NC[C@]1(O)CCN(Cc2cscn2)C[C@H]1O)c1cnc[nH]1
InChIInChI=1S/C14H19N5O3S/c20-12-5-19(4-10-6-23-9-18-10)2-1-14(12,22)7-16-13(21)11-3-15-8-17-11/h3,6,8-9,12,20,22H,1-2,4-5,7H2,(H,15,17)(H,16,21)/t12-,14-/m1/s1
InChIKeyZPESPSDASZSVEU-TZMCWYRMSA-N
XLogP-0.41
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide (CID 110139520) is N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide is O=C(NC[C@]1(O)CCN(Cc2cscn2)C[C@H]1O)c1cnc[nH]1.
What is the InChIKey of N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide?
The InChIKey is ZPESPSDASZSVEU-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H19N5O3S/c20-12-5-19(4-10-6-23-9-18-10)2-1-14(12,22)7-16-13(21)11-3-15-8-17-11/h3,6,8-9,12,20,22H,1-2,4-5,7H2,(H,15,17)(H,16,21)/t12-,14-/m1/s1.
What are the key properties of N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide?
N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide has a molecular weight of 337.41 g/mol, XLogP of -0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-3,4-dihydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 110139520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).