1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea

C14H22N4O2S — CID 111631424

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCCc1nnc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)s1
InChIInChI=1S/C14H22N4O2S/c1-2-3-4-5-12-17-18-14(21-12)16-13(20)15-11-7-6-10(8-11)9-19/h6-7,10-11,19H,2-5,8-9H2,1H3,(H2,15,16,18,20)/t10-,11+/m0/s1
InChIKeyHXQKVZUSYJONCZ-WDEREUQCSA-N
MW310.42 g/mol
LogP2.33
Rot. Bonds7

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 111631424) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID111631424
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCCc1nnc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)s1
InChIInChI=1S/C14H22N4O2S/c1-2-3-4-5-12-17-18-14(21-12)16-13(20)15-11-7-6-10(8-11)9-19/h6-7,10-11,19H,2-5,8-9H2,1H3,(H2,15,16,18,20)/t10-,11+/m0/s1
InChIKeyHXQKVZUSYJONCZ-WDEREUQCSA-N
XLogP2.33
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 75424050
1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea
CID 30852188
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
1-hexyl-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630279
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 19181493
3-(hydroxymethyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 110890794
N-(5-butyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 119265189
1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
CID 111473294
pentyl N-(5-pentyl-1,3,4-thiadiazol-2-yl)carbamate
CID 2207802
1-butyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 47199526

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea (CID 111631424) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea is CCCCCc1nnc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)s1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is HXQKVZUSYJONCZ-WDEREUQCSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-2-3-4-5-12-17-18-14(21-12)16-13(20)15-11-7-6-10(8-11)9-19/h6-7,10-11,19H,2-5,8-9H2,1H3,(H2,15,16,18,20)/t10-,11+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 310.42 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 111631424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).