N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide

C32H36N8O2S3 — CID 54384631

IUPACN-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)c1ccc(-c2csc(NC(=S)N3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)n2)cc1
InChIInChI=1S/C32H36N8O2S3/c41-45(42,25-8-2-1-3-9-25)26-12-10-24(11-13-26)27-23-44-31(33-27)36-32(43)40-20-18-38(19-21-40)29-22-28(37-14-4-5-15-37)34-30(35-29)39-16-6-7-17-39/h1-3,8-13,22-23H,4-7,14-21H2,(H,33,36,43)
InChIKeyVCJAFHZHKGXDCO-UHFFFAOYSA-N
MW660.90 g/mol
LogP5.15
Rot. Bonds7

About N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide

N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide (PubChem CID 54384631) has the molecular formula C32H36N8O2S3 and a molecular weight of 660.90 g/mol. Its IUPAC name is N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide
PubChem CID54384631
Molecular FormulaC32H36N8O2S3
Molecular Weight660.90 g/mol
Exact Mass660.21
IUPAC NameN-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)c1ccc(-c2csc(NC(=S)N3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)n2)cc1
InChIInChI=1S/C32H36N8O2S3/c41-45(42,25-8-2-1-3-9-25)26-12-10-24(11-13-26)27-23-44-31(33-27)36-32(43)40-20-18-38(19-21-40)29-22-28(37-14-4-5-15-37)34-30(35-29)39-16-6-7-17-39/h1-3,8-13,22-23H,4-7,14-21H2,(H,33,36,43)
InChIKeyVCJAFHZHKGXDCO-UHFFFAOYSA-N
XLogP5.15
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide (CID 54384631) is N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide is O=S(=O)(c1ccccc1)c1ccc(-c2csc(NC(=S)N3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide?
The InChIKey is VCJAFHZHKGXDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2S3/c41-45(42,25-8-2-1-3-9-25)26-12-10-24(11-13-26)27-23-44-31(33-27)36-32(43)40-20-18-38(19-21-40)29-22-28(37-14-4-5-15-37)34-30(35-29)39-16-6-7-17-39/h1-3,8-13,22-23H,4-7,14-21H2,(H,33,36,43).
What are the key properties of N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide?
N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide has a molecular weight of 660.90 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(benzenesulfonyl)phenyl]-1,3-thiazol-2-yl]-4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 54384631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).