N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride

C21H25ClN6O2S — CID 158065725

IUPACN-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCC(=O)N[C@H]1CN(Cc2ncc(-c3cccc(Nc4cc(C)ccn4)n3)s2)C[C@@H]1O.Cl
InChIInChI=1S/C21H24N6O2S.ClH/c1-13-6-7-22-20(8-13)26-19-5-3-4-15(25-19)18-9-23-21(30-18)12-27-10-16(17(29)11-27)24-14(2)28;/h3-9,16-17,29H,10-12H2,1-2H3,(H,24,28)(H,22,25,26);1H/t16-,17-;/m0./s1
InChIKeySBBIRGPJJYPXRC-QJHJCNPRSA-N
MW460.99 g/mol
LogP2.76
Rot. Bonds6

About N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride

N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride (PubChem CID 158065725) has the molecular formula C21H25ClN6O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride
PubChem CID158065725
Molecular FormulaC21H25ClN6O2S
Molecular Weight460.99 g/mol
Exact Mass460.14
IUPAC NameN-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCC(=O)N[C@H]1CN(Cc2ncc(-c3cccc(Nc4cc(C)ccn4)n3)s2)C[C@@H]1O.Cl
InChIInChI=1S/C21H24N6O2S.ClH/c1-13-6-7-22-20(8-13)26-19-5-3-4-15(25-19)18-9-23-21(30-18)12-27-10-16(17(29)11-27)24-14(2)28;/h3-9,16-17,29H,10-12H2,1-2H3,(H,24,28)(H,22,25,26);1H/t16-,17-;/m0./s1
InChIKeySBBIRGPJJYPXRC-QJHJCNPRSA-N
XLogP2.76
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride (CID 158065725) is N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride is CC(=O)N[C@H]1CN(Cc2ncc(-c3cccc(Nc4cc(C)ccn4)n3)s2)C[C@@H]1O.Cl.
What is the InChIKey of N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride?
The InChIKey is SBBIRGPJJYPXRC-QJHJCNPRSA-N. The full InChI is InChI=1S/C21H24N6O2S.ClH/c1-13-6-7-22-20(8-13)26-19-5-3-4-15(25-19)18-9-23-21(30-18)12-27-10-16(17(29)11-27)24-14(2)28;/h3-9,16-17,29H,10-12H2,1-2H3,(H,24,28)(H,22,25,26);1H/t16-,17-;/m0./s1.
What are the key properties of N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride?
N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride has a molecular weight of 460.99 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxy-1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 158065725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).