N-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C20H27N5O2S — CID 146629028

IUPACN-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2C[C@@H](Cc3ccc(C)nc3)N(C(C)=O)C[C@@H]2C)s1
InChIInChI=1S/C20H27N5O2S/c1-13-5-6-17(8-21-13)7-18-11-24(14(2)10-25(18)16(4)27)12-19-9-22-20(28-19)23-15(3)26/h5-6,8-9,14,18H,7,10-12H2,1-4H3,(H,22,23,26)/t14-,18+/m0/s1
InChIKeyUCFPMGSHJQYLIS-KBXCAEBGSA-N
MW401.54 g/mol
LogP2.47
Rot. Bonds5

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

N-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 146629028) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID146629028
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2C[C@@H](Cc3ccc(C)nc3)N(C(C)=O)C[C@@H]2C)s1
InChIInChI=1S/C20H27N5O2S/c1-13-5-6-17(8-21-13)7-18-11-24(14(2)10-25(18)16(4)27)12-19-9-22-20(28-19)23-15(3)26/h5-6,8-9,14,18H,7,10-12H2,1-4H3,(H,22,23,26)/t14-,18+/m0/s1
InChIKeyUCFPMGSHJQYLIS-KBXCAEBGSA-N
XLogP2.47
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[[(2R,5S)-5-methyl-2-[(6-methyl-3-pyridinyl)methyl]morpholin-4-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146629012
N-[5-[[(2S,5R)-2-methyl-5-[(2-methyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 163814299
N-[5-[[(2S)-2-methyl-5-[(2-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 174192801
N-[5-[[(2S,4R)-4-methoxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 165082552
N-[5-[[(3R)-4-methyl-3-[(2-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146628936
N-[5-[[(2S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 135135240
N-[2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-4-chlorophenyl]acetamide
CID 170668053
N-[5-[(2S)-1-[[4-[(6-methyl-3-pyridinyl)methyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide
CID 146419724
4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid
CID 175454334
N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 155103918
N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139491268
N-[5-[[(6R)-6-[(2,6-dimethyl-4-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146629115

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 146629028) is N-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2C[C@@H](Cc3ccc(C)nc3)N(C(C)=O)C[C@@H]2C)s1.
What is the InChIKey of N-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is UCFPMGSHJQYLIS-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-13-5-6-17(8-21-13)7-18-11-24(14(2)10-25(18)16(4)27)12-19-9-22-20(28-19)23-15(3)26/h5-6,8-9,14,18H,7,10-12H2,1-4H3,(H,22,23,26)/t14-,18+/m0/s1.
What are the key properties of N-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 401.54 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S,5R)-4-acetyl-2-methyl-5-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 146629028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).