N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C29H32N6OS — CID 167229879

IUPACN-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESC#CCCC1(CCN2CC[C@H](CNC(=O)c3ccc4c(c3)sc3nc(-c5ccc(C)cc5)cn34)C2)NN1
InChIInChI=1S/C29H32N6OS/c1-3-4-12-29(32-33-29)13-15-34-14-11-21(18-34)17-30-27(36)23-9-10-25-26(16-23)37-28-31-24(19-35(25)28)22-7-5-20(2)6-8-22/h1,5-10,16,19,21,32-33H,4,11-15,17-18H2,2H3,(H,30,36)/t21-/m1/s1
InChIKeyGLYGVWSOJUMELK-OAQYLSRUSA-N
MW512.68 g/mol
LogP4.18
Rot. Bonds9

About N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 167229879) has the molecular formula C29H32N6OS and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID167229879
Molecular FormulaC29H32N6OS
Molecular Weight512.68 g/mol
Exact Mass512.24
IUPAC NameN-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESC#CCCC1(CCN2CC[C@H](CNC(=O)c3ccc4c(c3)sc3nc(-c5ccc(C)cc5)cn34)C2)NN1
InChIInChI=1S/C29H32N6OS/c1-3-4-12-29(32-33-29)13-15-34-14-11-21(18-34)17-30-27(36)23-9-10-25-26(16-23)37-28-31-24(19-35(25)28)22-7-5-20(2)6-8-22/h1,5-10,16,19,21,32-33H,4,11-15,17-18H2,2H3,(H,30,36)/t21-/m1/s1
InChIKeyGLYGVWSOJUMELK-OAQYLSRUSA-N
XLogP4.18
TPSA93.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 167229879) is N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is C#CCCC1(CCN2CC[C@H](CNC(=O)c3ccc4c(c3)sc3nc(-c5ccc(C)cc5)cn34)C2)NN1.
What is the InChIKey of N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is GLYGVWSOJUMELK-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32N6OS/c1-3-4-12-29(32-33-29)13-15-34-14-11-21(18-34)17-30-27(36)23-9-10-25-26(16-23)37-28-31-24(19-35(25)28)22-7-5-20(2)6-8-22/h1,5-10,16,19,21,32-33H,4,11-15,17-18H2,2H3,(H,30,36)/t21-/m1/s1.
What are the key properties of N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[2-(3-but-3-ynyldiaziridin-3-yl)ethyl]pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 167229879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).