N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide

C13H20N2O3S — CID 80717411

IUPACN-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
SMILESCc1csc(=O)n1CCCC(=O)NCC1(CO)CC1
InChIInChI=1S/C13H20N2O3S/c1-10-7-19-12(18)15(10)6-2-3-11(17)14-8-13(9-16)4-5-13/h7,16H,2-6,8-9H2,1H3,(H,14,17)
InChIKeyVJICVTCTBKIBHT-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.89
Rot. Bonds7

About N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide

N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide (PubChem CID 80717411) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide.

Molecular Properties

Compound NameN-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
PubChem CID80717411
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
SMILESCc1csc(=O)n1CCCC(=O)NCC1(CO)CC1
InChIInChI=1S/C13H20N2O3S/c1-10-7-19-12(18)15(10)6-2-3-11(17)14-8-13(9-16)4-5-13/h7,16H,2-6,8-9H2,1H3,(H,14,17)
InChIKeyVJICVTCTBKIBHT-UHFFFAOYSA-N
XLogP0.89
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide?
The IUPAC name of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide (CID 80717411) is N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide.
What is the SMILES notation for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide?
The canonical SMILES for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide is Cc1csc(=O)n1CCCC(=O)NCC1(CO)CC1.
What is the InChIKey of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide?
The InChIKey is VJICVTCTBKIBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-7-19-12(18)15(10)6-2-3-11(17)14-8-13(9-16)4-5-13/h7,16H,2-6,8-9H2,1H3,(H,14,17).
What are the key properties of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide?
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide has a molecular weight of 284.38 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide is sourced from PubChem (CID 80717411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).