3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide

C22H25N5O4S — CID 56599742

IUPAC3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide
SMILESCC[C@]1(O)[C@H](O)C[C@H](c2ccncc2NC(=O)c2nc(-c3nccs3)ccc2N)O[C@@H]1C
InChIInChI=1S/C22H25N5O4S/c1-3-22(30)12(2)31-17(10-18(22)28)13-6-7-24-11-16(13)27-20(29)19-14(23)4-5-15(26-19)21-25-8-9-32-21/h4-9,11-12,17-18,28,30H,3,10,23H2,1-2H3,(H,27,29)/t12-,17-,18-,22-/m1/s1
InChIKeyBGVSYXYIDCTNQU-LTNNXADZSA-N
MW455.54 g/mol
LogP2.79
Rot. Bonds5

About 3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide

3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide (PubChem CID 56599742) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide
PubChem CID56599742
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide
SMILESCC[C@]1(O)[C@H](O)C[C@H](c2ccncc2NC(=O)c2nc(-c3nccs3)ccc2N)O[C@@H]1C
InChIInChI=1S/C22H25N5O4S/c1-3-22(30)12(2)31-17(10-18(22)28)13-6-7-24-11-16(13)27-20(29)19-14(23)4-5-15(26-19)21-25-8-9-32-21/h4-9,11-12,17-18,28,30H,3,10,23H2,1-2H3,(H,27,29)/t12-,17-,18-,22-/m1/s1
InChIKeyBGVSYXYIDCTNQU-LTNNXADZSA-N
XLogP2.79
TPSA143.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide (CID 56599742) is 3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide is CC[C@]1(O)[C@H](O)C[C@H](c2ccncc2NC(=O)c2nc(-c3nccs3)ccc2N)O[C@@H]1C.
What is the InChIKey of 3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide?
The InChIKey is BGVSYXYIDCTNQU-LTNNXADZSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-3-22(30)12(2)31-17(10-18(22)28)13-6-7-24-11-16(13)27-20(29)19-14(23)4-5-15(26-19)21-25-8-9-32-21/h4-9,11-12,17-18,28,30H,3,10,23H2,1-2H3,(H,27,29)/t12-,17-,18-,22-/m1/s1.
What are the key properties of 3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide?
3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 56599742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).