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

C18H23FN4OS — CID 139500954

IUPACN-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2CC[C@H](Cc3cc(C)nc(C)c3)C2)s1
InChIInChI=1S/C18H23FN4OS/c1-11-6-15(7-12(2)20-11)8-14-4-5-23(9-14)10-16-17(19)22-18(25-16)21-13(3)24/h6-7,14H,4-5,8-10H2,1-3H3,(H,21,22,24)/t14-/m1/s1
InChIKeyPRUMXPOZDHFDME-CQSZACIVSA-N
MW362.47 g/mol
LogP3.32
Rot. Bonds5

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

N-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide (PubChem CID 139500954) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is N-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide
PubChem CID139500954
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC NameN-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2CC[C@H](Cc3cc(C)nc(C)c3)C2)s1
InChIInChI=1S/C18H23FN4OS/c1-11-6-15(7-12(2)20-11)8-14-4-5-23(9-14)10-16-17(19)22-18(25-16)21-13(3)24/h6-7,14H,4-5,8-10H2,1-3H3,(H,21,22,24)/t14-/m1/s1
InChIKeyPRUMXPOZDHFDME-CQSZACIVSA-N
XLogP3.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2898142
CID 2898142
CID 135135317
CID 135135317
CID 3112395
CID 3112395
CID 135301646
CID 135301646
CID 135301656
CID 135301656
CID 135301658
CID 135301658
CID 135301817
CID 135301817
CID 135301914
CID 135301914
CID 142408858
CID 142408858
CID 129251734
CID 129251734
CID 71682653
CID 71682653
CID 162646402
CID 162646402

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide (CID 139500954) is N-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(F)c(CN2CC[C@H](Cc3cc(C)nc(C)c3)C2)s1.
What is the InChIKey of N-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide?
The InChIKey is PRUMXPOZDHFDME-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-11-6-15(7-12(2)20-11)8-14-4-5-23(9-14)10-16-17(19)22-18(25-16)21-13(3)24/h6-7,14H,4-5,8-10H2,1-3H3,(H,21,22,24)/t14-/m1/s1.
What are the key properties of N-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide?
N-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide has a molecular weight of 362.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3S)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 139500954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).