[4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate

C19H23N2O4S2- — CID 174374218

IUPAC[4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
SMILESO=C(Nc1nc(CO)cs1)C(CC1CCCC1)c1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C19H24N2O4S2/c22-10-16-11-26-19(20-16)21-18(23)17(9-13-3-1-2-4-13)15-7-5-14(6-8-15)12-27(24)25/h5-8,11,13,17,22H,1-4,9-10,12H2,(H,24,25)(H,20,21,23)/p-1
InChIKeyUDLHMRHDKMFYRR-UHFFFAOYSA-M
MW407.54 g/mol
LogP3.32
Rot. Bonds8

About [4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate

[4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate (PubChem CID 174374218) has the molecular formula C19H23N2O4S2- and a molecular weight of 407.54 g/mol. Its IUPAC name is [4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
PubChem CID174374218
Molecular FormulaC19H23N2O4S2-
Molecular Weight407.54 g/mol
Exact Mass407.11
IUPAC Name[4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
SMILESO=C(Nc1nc(CO)cs1)C(CC1CCCC1)c1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C19H24N2O4S2/c22-10-16-11-26-19(20-16)21-18(23)17(9-13-3-1-2-4-13)15-7-5-14(6-8-15)12-27(24)25/h5-8,11,13,17,22H,1-4,9-10,12H2,(H,24,25)(H,20,21,23)/p-1
InChIKeyUDLHMRHDKMFYRR-UHFFFAOYSA-M
XLogP3.32
TPSA102.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
CID 174372074
[4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid
CID 174382058
2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 22467914
methyl 2-[2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 20707091
2-[[2-(4-chlorophenyl)-3-cyclopentylpropanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22315250
3-cyclopentyl-N-[4-(1,2-dihydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 87642611
methyl 2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 20707096
(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 59649373
ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 86584138
2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22467927
[4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate
CID 174372789
3-cyclopentyl-2-(4-methylsulfinylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 22315147

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate (CID 174374218) is [4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate is O=C(Nc1nc(CO)cs1)C(CC1CCCC1)c1ccc(CS(=O)[O-])cc1.
What is the InChIKey of [4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate?
The InChIKey is UDLHMRHDKMFYRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24N2O4S2/c22-10-16-11-26-19(20-16)21-18(23)17(9-13-3-1-2-4-13)15-7-5-14(6-8-15)12-27(24)25/h5-8,11,13,17,22H,1-4,9-10,12H2,(H,24,25)(H,20,21,23)/p-1.
What are the key properties of [4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate?
[4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate has a molecular weight of 407.54 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174374218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).