N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

C13H22N2O2S2 — CID 107299981

IUPACN-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)NCCCC(C)O)cs1
InChIInChI=1S/C13H22N2O2S2/c1-10(16)4-3-6-14-13(17)5-7-18-8-12-9-19-11(2)15-12/h9-10,16H,3-8H2,1-2H3,(H,14,17)
InChIKeyOAOXPLGPKDCKGN-UHFFFAOYSA-N
MW302.46 g/mol
LogP2.35
Rot. Bonds9

About N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 107299981) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
PubChem CID107299981
Molecular FormulaC13H22N2O2S2
Molecular Weight302.46 g/mol
Exact Mass302.11
IUPAC NameN-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)NCCCC(C)O)cs1
InChIInChI=1S/C13H22N2O2S2/c1-10(16)4-3-6-14-13(17)5-7-18-8-12-9-19-11(2)15-12/h9-10,16H,3-8H2,1-2H3,(H,14,17)
InChIKeyOAOXPLGPKDCKGN-UHFFFAOYSA-N
XLogP2.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 63904964
N-[(2S)-6-methylheptan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 94069818
methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate
CID 103957888
3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid
CID 65215659
ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate
CID 60811261
(2R)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79010693
(2S)-2-hydroxy-4-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107833982
(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
CID 107144606
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide
CID 104619822
2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79793366
N-[(3-methyloxetan-3-yl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 78957332
N-cyclopentyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16908989

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 107299981) is N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is Cc1nc(CSCCC(=O)NCCCC(C)O)cs1.
What is the InChIKey of N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is OAOXPLGPKDCKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-10(16)4-3-6-14-13(17)5-7-18-8-12-9-19-11(2)15-12/h9-10,16H,3-8H2,1-2H3,(H,14,17).
What are the key properties of N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 302.46 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 107299981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).