2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide

C32H32N8O3S2 — CID 170657889

IUPAC2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILES[C-]#[N+]c1ccc2c(c1)c(CCCN1CCN(c3ncc(-c4nc(C)c(C(N)=O)s4)cn3)CC1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H32N8O3S2/c1-21-6-9-26(10-7-21)45(42,43)40-20-23(27-17-25(34-3)8-11-28(27)40)5-4-12-38-13-15-39(16-14-38)32-35-18-24(19-36-32)31-37-22(2)29(44-31)30(33)41/h6-11,17-20H,4-5,12-16H2,1-2H3,(H2,33,41)
InChIKeyVYEYFHZGFJRDOZ-UHFFFAOYSA-N
MW640.80 g/mol
LogP4.81
Rot. Bonds9

About 2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide

2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 170657889) has the molecular formula C32H32N8O3S2 and a molecular weight of 640.80 g/mol. Its IUPAC name is 2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID170657889
Molecular FormulaC32H32N8O3S2
Molecular Weight640.80 g/mol
Exact Mass640.20
IUPAC Name2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILES[C-]#[N+]c1ccc2c(c1)c(CCCN1CCN(c3ncc(-c4nc(C)c(C(N)=O)s4)cn3)CC1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H32N8O3S2/c1-21-6-9-26(10-7-21)45(42,43)40-20-23(27-17-25(34-3)8-11-28(27)40)5-4-12-38-13-15-39(16-14-38)32-35-18-24(19-36-32)31-37-22(2)29(44-31)30(33)41/h6-11,17-20H,4-5,12-16H2,1-2H3,(H2,33,41)
InChIKeyVYEYFHZGFJRDOZ-UHFFFAOYSA-N
XLogP4.81
TPSA131.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.80
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 170657889) is 2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide is [C-]#[N+]c1ccc2c(c1)c(CCCN1CCN(c3ncc(-c4nc(C)c(C(N)=O)s4)cn3)CC1)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is VYEYFHZGFJRDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O3S2/c1-21-6-9-26(10-7-21)45(42,43)40-20-23(27-17-25(34-3)8-11-28(27)40)5-4-12-38-13-15-39(16-14-38)32-35-18-24(19-36-32)31-37-22(2)29(44-31)30(33)41/h6-11,17-20H,4-5,12-16H2,1-2H3,(H2,33,41).
What are the key properties of 2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 640.80 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-[5-isocyano-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 170657889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).