N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C16H21N5OS — CID 139500941

IUPACN-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC[C@H](Cc3nccc(C)n3)C2)s1
InChIInChI=1S/C16H21N5OS/c1-11-3-5-17-15(19-11)7-13-4-6-21(9-13)10-14-8-18-16(23-14)20-12(2)22/h3,5,8,13H,4,6-7,9-10H2,1-2H3,(H,18,20,22)/t13-/m1/s1
InChIKeyDHCHCLNEXXOHIR-CYBMUJFWSA-N
MW331.45 g/mol
LogP2.26
Rot. Bonds5

About N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 139500941) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID139500941
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC NameN-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC[C@H](Cc3nccc(C)n3)C2)s1
InChIInChI=1S/C16H21N5OS/c1-11-3-5-17-15(19-11)7-13-4-6-21(9-13)10-14-8-18-16(23-14)20-12(2)22/h3,5,8,13H,4,6-7,9-10H2,1-2H3,(H,18,20,22)/t13-/m1/s1
InChIKeyDHCHCLNEXXOHIR-CYBMUJFWSA-N
XLogP2.26
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 139500941) is N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CC[C@H](Cc3nccc(C)n3)C2)s1.
What is the InChIKey of N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is DHCHCLNEXXOHIR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-11-3-5-17-15(19-11)7-13-4-6-21(9-13)10-14-8-18-16(23-14)20-12(2)22/h3,5,8,13H,4,6-7,9-10H2,1-2H3,(H,18,20,22)/t13-/m1/s1.
What are the key properties of N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 331.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3R)-3-[(4-methylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 139500941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).