N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C16H20FN5OS — CID 139500784

IUPACN-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2C[C@@H](Cc3ncc(F)cn3)[C@H](C)C2)s1
InChIInChI=1S/C16H20FN5OS/c1-10-7-22(9-14-6-20-16(24-14)21-11(2)23)8-12(10)3-15-18-4-13(17)5-19-15/h4-6,10,12H,3,7-9H2,1-2H3,(H,20,21,23)/t10-,12-/m1/s1
InChIKeyCWWITWIWQNFFKE-ZYHUDNBSSA-N
MW349.44 g/mol
LogP2.34
Rot. Bonds5

About N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 139500784) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID139500784
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC NameN-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2C[C@@H](Cc3ncc(F)cn3)[C@H](C)C2)s1
InChIInChI=1S/C16H20FN5OS/c1-10-7-22(9-14-6-20-16(24-14)21-11(2)23)8-12(10)3-15-18-4-13(17)5-19-15/h4-6,10,12H,3,7-9H2,1-2H3,(H,20,21,23)/t10-,12-/m1/s1
InChIKeyCWWITWIWQNFFKE-ZYHUDNBSSA-N
XLogP2.34
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 139500784) is N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2C[C@@H](Cc3ncc(F)cn3)[C@H](C)C2)s1.
What is the InChIKey of N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is CWWITWIWQNFFKE-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H20FN5OS/c1-10-7-22(9-14-6-20-16(24-14)21-11(2)23)8-12(10)3-15-18-4-13(17)5-19-15/h4-6,10,12H,3,7-9H2,1-2H3,(H,20,21,23)/t10-,12-/m1/s1.
What are the key properties of N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 349.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3S,4S)-3-[(5-fluoropyrimidin-2-yl)methyl]-4-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 139500784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).