1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea

C19H28N6OS2 — CID 155400875

IUPAC1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
SMILESCc1sc2c(c1NC(=O)NSN(c1cnn(C)c1)C1CCCN(C)C1)CCC2
InChIInChI=1S/C19H28N6OS2/c1-13-18(16-7-4-8-17(16)27-13)21-19(26)22-28-25(15-10-20-24(3)12-15)14-6-5-9-23(2)11-14/h10,12,14H,4-9,11H2,1-3H3,(H2,21,22,26)
InChIKeyHUJDAACULQOZHB-UHFFFAOYSA-N
MW420.61 g/mol
LogP3.56
Rot. Bonds5

About 1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea

1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea (PubChem CID 155400875) has the molecular formula C19H28N6OS2 and a molecular weight of 420.61 g/mol. Its IUPAC name is 1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea.

Molecular Properties

Compound Name1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
PubChem CID155400875
Molecular FormulaC19H28N6OS2
Molecular Weight420.61 g/mol
Exact Mass420.18
IUPAC Name1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
SMILESCc1sc2c(c1NC(=O)NSN(c1cnn(C)c1)C1CCCN(C)C1)CCC2
InChIInChI=1S/C19H28N6OS2/c1-13-18(16-7-4-8-17(16)27-13)21-19(26)22-28-25(15-10-20-24(3)12-15)14-6-5-9-23(2)11-14/h10,12,14H,4-9,11H2,1-3H3,(H2,21,22,26)
InChIKeyHUJDAACULQOZHB-UHFFFAOYSA-N
XLogP3.56
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea?
The IUPAC name of 1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea (CID 155400875) is 1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea.
What is the SMILES notation for 1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea?
The canonical SMILES for 1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea is Cc1sc2c(c1NC(=O)NSN(c1cnn(C)c1)C1CCCN(C)C1)CCC2.
What is the InChIKey of 1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea?
The InChIKey is HUJDAACULQOZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS2/c1-13-18(16-7-4-8-17(16)27-13)21-19(26)22-28-25(15-10-20-24(3)12-15)14-6-5-9-23(2)11-14/h10,12,14H,4-9,11H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea?
1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea has a molecular weight of 420.61 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea is sourced from PubChem (CID 155400875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).