4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide

C24H30N10S2 — CID 54221522

IUPAC4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
SMILESS=C(Nc1nc(-c2cccnc2)cs1)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C24H30N10S2/c35-24(30-23-26-19(17-36-23)18-6-5-7-25-16-18)34-14-12-33(13-15-34)22-28-20(31-8-1-2-9-31)27-21(29-22)32-10-3-4-11-32/h5-7,16-17H,1-4,8-15H2,(H,26,30,35)
InChIKeyQCXJTWRGHMEICN-UHFFFAOYSA-N
MW522.71 g/mol
LogP3.11
Rot. Bonds5

About 4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide

4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide (PubChem CID 54221522) has the molecular formula C24H30N10S2 and a molecular weight of 522.71 g/mol. Its IUPAC name is 4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
PubChem CID54221522
Molecular FormulaC24H30N10S2
Molecular Weight522.71 g/mol
Exact Mass522.21
IUPAC Name4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
SMILESS=C(Nc1nc(-c2cccnc2)cs1)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C24H30N10S2/c35-24(30-23-26-19(17-36-23)18-6-5-7-25-16-18)34-14-12-33(13-15-34)22-28-20(31-8-1-2-9-31)27-21(29-22)32-10-3-4-11-32/h5-7,16-17H,1-4,8-15H2,(H,26,30,35)
InChIKeyQCXJTWRGHMEICN-UHFFFAOYSA-N
XLogP3.11
TPSA89.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 53.11
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 4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide (CID 54221522) is 4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide is S=C(Nc1nc(-c2cccnc2)cs1)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1.
What is the InChIKey of 4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The InChIKey is QCXJTWRGHMEICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N10S2/c35-24(30-23-26-19(17-36-23)18-6-5-7-25-16-18)34-14-12-33(13-15-34)22-28-20(31-8-1-2-9-31)27-21(29-22)32-10-3-4-11-32/h5-7,16-17H,1-4,8-15H2,(H,26,30,35).
What are the key properties of 4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide has a molecular weight of 522.71 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 54221522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).