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

C14H22N4O4S — CID 172863423

IUPAC3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESO=C(NCCCCN1CCCC1CO)Nc1nscc1C(=O)O
InChIInChI=1S/C14H22N4O4S/c19-8-10-4-3-7-18(10)6-2-1-5-15-14(22)16-12-11(13(20)21)9-23-17-12/h9-10,19H,1-8H2,(H,20,21)(H2,15,16,17,22)
InChIKeyZQXHKEHEMXBTAP-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.20
Rot. Bonds8

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

3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 172863423) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID172863423
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESO=C(NCCCCN1CCCC1CO)Nc1nscc1C(=O)O
InChIInChI=1S/C14H22N4O4S/c19-8-10-4-3-7-18(10)6-2-1-5-15-14(22)16-12-11(13(20)21)9-23-17-12/h9-10,19H,1-8H2,(H,20,21)(H2,15,16,17,22)
InChIKeyZQXHKEHEMXBTAP-UHFFFAOYSA-N
XLogP1.20
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.20
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)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 161390762
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-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111474555
1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111446794
1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 95763323
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
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-[4-(propan-2-ylamino)butyl]pyrrolidin-2-yl]methanol
CID 115905715
1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea
CID 97455332
5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide
CID 97060762

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 172863423) is 3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is O=C(NCCCCN1CCCC1CO)Nc1nscc1C(=O)O.
What is the InChIKey of 3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is ZQXHKEHEMXBTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S/c19-8-10-4-3-7-18(10)6-2-1-5-15-14(22)16-12-11(13(20)21)9-23-17-12/h9-10,19H,1-8H2,(H,20,21)(H2,15,16,17,22).
What are the key properties of 3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 342.42 g/mol, XLogP of 1.20, 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)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 172863423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).