[[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol

C29H36N6OS — CID 167163318

IUPAC[[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol
SMILESC#CCCC(N)(N)CCN1CC[C@H](CNC(O)c2ccc3c(c2)sc2nc(-c4ccc(C)cc4)cn23)C1
InChIInChI=1S/C29H36N6OS/c1-3-4-12-29(30,31)13-15-34-14-11-21(18-34)17-32-27(36)23-9-10-25-26(16-23)37-28-33-24(19-35(25)28)22-7-5-20(2)6-8-22/h1,5-10,16,19,21,27,32,36H,4,11-15,17-18,30-31H2,2H3/t21-,27?/m1/s1
InChIKeyVDVBUCVFVCSNQY-XJQHNOHDSA-N
MW516.72 g/mol
LogP3.84
Rot. Bonds10

About [[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol

[[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol (PubChem CID 167163318) has the molecular formula C29H36N6OS and a molecular weight of 516.72 g/mol. Its IUPAC name is [[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol.

Molecular Properties

Compound Name[[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol
PubChem CID167163318
Molecular FormulaC29H36N6OS
Molecular Weight516.72 g/mol
Exact Mass516.27
IUPAC Name[[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol
SMILESC#CCCC(N)(N)CCN1CC[C@H](CNC(O)c2ccc3c(c2)sc2nc(-c4ccc(C)cc4)cn23)C1
InChIInChI=1S/C29H36N6OS/c1-3-4-12-29(30,31)13-15-34-14-11-21(18-34)17-32-27(36)23-9-10-25-26(16-23)37-28-33-24(19-35(25)28)22-7-5-20(2)6-8-22/h1,5-10,16,19,21,27,32,36H,4,11-15,17-18,30-31H2,2H3/t21-,27?/m1/s1
InChIKeyVDVBUCVFVCSNQY-XJQHNOHDSA-N
XLogP3.84
TPSA104.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.72
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol?
The IUPAC name of [[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol (CID 167163318) is [[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol.
What is the SMILES notation for [[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol?
The canonical SMILES for [[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol is C#CCCC(N)(N)CCN1CC[C@H](CNC(O)c2ccc3c(c2)sc2nc(-c4ccc(C)cc4)cn23)C1.
What is the InChIKey of [[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol?
The InChIKey is VDVBUCVFVCSNQY-XJQHNOHDSA-N. The full InChI is InChI=1S/C29H36N6OS/c1-3-4-12-29(30,31)13-15-34-14-11-21(18-34)17-32-27(36)23-9-10-25-26(16-23)37-28-33-24(19-35(25)28)22-7-5-20(2)6-8-22/h1,5-10,16,19,21,27,32,36H,4,11-15,17-18,30-31H2,2H3/t21-,27?/m1/s1.
What are the key properties of [[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol?
[[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol has a molecular weight of 516.72 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R)-1-(3,3-diaminohept-6-ynyl)pyrrolidin-3-yl]methylamino]-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol is sourced from PubChem (CID 167163318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).