3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

C15H24N4O4S — CID 161390762

IUPAC3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESO=C(NCCCCN1CCCCC1CO)Nc1nscc1C(=O)O
InChIInChI=1S/C15H24N4O4S/c20-9-11-5-1-3-7-19(11)8-4-2-6-16-15(23)17-13-12(14(21)22)10-24-18-13/h10-11,20H,1-9H2,(H,21,22)(H2,16,17,18,23)
InChIKeyVSYNEDDMCMFOER-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.59
Rot. Bonds8

About 3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 161390762) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID161390762
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Name3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESO=C(NCCCCN1CCCCC1CO)Nc1nscc1C(=O)O
InChIInChI=1S/C15H24N4O4S/c20-9-11-5-1-3-7-19(11)8-4-2-6-16-15(23)17-13-12(14(21)22)10-24-18-13/h10-11,20H,1-9H2,(H,21,22)(H2,16,17,18,23)
InChIKeyVSYNEDDMCMFOER-UHFFFAOYSA-N
XLogP1.59
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 172863423
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea
CID 95318276
1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea
CID 97283901
2-amino-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-1,3-thiazole-4-carboxamide;formic acid
CID 154908393
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111474555
1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea
CID 97455332
1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706023
1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111446794
1-(3-chlorophenyl)-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706022
3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]propanoic acid
CID 131943947
1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 95763323

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 161390762) is 3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is O=C(NCCCCN1CCCCC1CO)Nc1nscc1C(=O)O.
What is the InChIKey of 3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is VSYNEDDMCMFOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c20-9-11-5-1-3-7-19(11)8-4-2-6-16-15(23)17-13-12(14(21)22)10-24-18-13/h10-11,20H,1-9H2,(H,21,22)(H2,16,17,18,23).
What are the key properties of 3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 356.45 g/mol, XLogP of 1.59, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 161390762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).