N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide

C23H29N5O4S — CID 155992105

IUPACN-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)n(CCOc2ccc(CN3C[C@@H](O)[C@](O)(CNC(=O)c4cscn4)C3)cc2)n1
InChIInChI=1S/C23H29N5O4S/c1-16-9-17(2)28(26-16)7-8-32-19-5-3-18(4-6-19)10-27-11-21(29)23(31,14-27)13-24-22(30)20-12-33-15-25-20/h3-6,9,12,15,21,29,31H,7-8,10-11,13-14H2,1-2H3,(H,24,30)/t21-,23+/m1/s1
InChIKeyKOHGPABOQGRMFT-GGAORHGYSA-N
MW471.58 g/mol
LogP1.37
Rot. Bonds9

About N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide

N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 155992105) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID155992105
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC NameN-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)n(CCOc2ccc(CN3C[C@@H](O)[C@](O)(CNC(=O)c4cscn4)C3)cc2)n1
InChIInChI=1S/C23H29N5O4S/c1-16-9-17(2)28(26-16)7-8-32-19-5-3-18(4-6-19)10-27-11-21(29)23(31,14-27)13-24-22(30)20-12-33-15-25-20/h3-6,9,12,15,21,29,31H,7-8,10-11,13-14H2,1-2H3,(H,24,30)/t21-,23+/m1/s1
InChIKeyKOHGPABOQGRMFT-GGAORHGYSA-N
XLogP1.37
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide (CID 155992105) is N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide is Cc1cc(C)n(CCOc2ccc(CN3C[C@@H](O)[C@](O)(CNC(=O)c4cscn4)C3)cc2)n1.
What is the InChIKey of N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KOHGPABOQGRMFT-GGAORHGYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-16-9-17(2)28(26-16)7-8-32-19-5-3-18(4-6-19)10-27-11-21(29)23(31,14-27)13-24-22(30)20-12-33-15-25-20/h3-6,9,12,15,21,29,31H,7-8,10-11,13-14H2,1-2H3,(H,24,30)/t21-,23+/m1/s1.
What are the key properties of N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide?
N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155992105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).