N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide

C16H22N4O3S — CID 110139526

IUPACN-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide
SMILESCc1ccsc1CN1CC[C@@](O)(CNC(=O)c2cnc[nH]2)[C@H](O)C1
InChIInChI=1S/C16H22N4O3S/c1-11-2-5-24-13(11)7-20-4-3-16(23,14(21)8-20)9-18-15(22)12-6-17-10-19-12/h2,5-6,10,14,21,23H,3-4,7-9H2,1H3,(H,17,19)(H,18,22)/t14-,16-/m1/s1
InChIKeyFMPCXAKJIWVDAJ-GDBMZVCRSA-N
MW350.44 g/mol
LogP0.51
Rot. Bonds5

About N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide

N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide (PubChem CID 110139526) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide
PubChem CID110139526
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide
SMILESCc1ccsc1CN1CC[C@@](O)(CNC(=O)c2cnc[nH]2)[C@H](O)C1
InChIInChI=1S/C16H22N4O3S/c1-11-2-5-24-13(11)7-20-4-3-16(23,14(21)8-20)9-18-15(22)12-6-17-10-19-12/h2,5-6,10,14,21,23H,3-4,7-9H2,1H3,(H,17,19)(H,18,22)/t14-,16-/m1/s1
InChIKeyFMPCXAKJIWVDAJ-GDBMZVCRSA-N
XLogP0.51
TPSA101.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide (CID 110139526) is N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide is Cc1ccsc1CN1CC[C@@](O)(CNC(=O)c2cnc[nH]2)[C@H](O)C1.
What is the InChIKey of N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide?
The InChIKey is FMPCXAKJIWVDAJ-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-11-2-5-24-13(11)7-20-4-3-16(23,14(21)8-20)9-18-15(22)12-6-17-10-19-12/h2,5-6,10,14,21,23H,3-4,7-9H2,1H3,(H,17,19)(H,18,22)/t14-,16-/m1/s1.
What are the key properties of N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide?
N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-3,4-dihydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 110139526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).