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

C23H26N4OS — CID 146419724

IUPACN-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc([C@@H]2CCCN2Cc2ccc(Cc3ccc(C)nc3)cc2)s1
InChIInChI=1S/C23H26N4OS/c1-16-5-6-20(13-24-16)12-18-7-9-19(10-8-18)15-27-11-3-4-21(27)22-14-25-23(29-22)26-17(2)28/h5-10,13-14,21H,3-4,11-12,15H2,1-2H3,(H,25,26,28)/t21-/m0/s1
InChIKeyYHXRKQYCJNUFLI-NRFANRHFSA-N
MW406.56 g/mol
LogP4.73
Rot. Bonds6

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

N-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 146419724) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is N-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID146419724
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC NameN-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc([C@@H]2CCCN2Cc2ccc(Cc3ccc(C)nc3)cc2)s1
InChIInChI=1S/C23H26N4OS/c1-16-5-6-20(13-24-16)12-18-7-9-19(10-8-18)15-27-11-3-4-21(27)22-14-25-23(29-22)26-17(2)28/h5-10,13-14,21H,3-4,11-12,15H2,1-2H3,(H,25,26,28)/t21-/m0/s1
InChIKeyYHXRKQYCJNUFLI-NRFANRHFSA-N
XLogP4.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide (CID 146419724) is N-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc([C@@H]2CCCN2Cc2ccc(Cc3ccc(C)nc3)cc2)s1.
What is the InChIKey of N-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is YHXRKQYCJNUFLI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-16-5-6-20(13-24-16)12-18-7-9-19(10-8-18)15-27-11-3-4-21(27)22-14-25-23(29-22)26-17(2)28/h5-10,13-14,21H,3-4,11-12,15H2,1-2H3,(H,25,26,28)/t21-/m0/s1.
What are the key properties of N-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide?
N-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 406.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 146419724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).